Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-71002.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= 71004. 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 7-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7522 estimate D2E/DX2 ! ! R2 R(1,22) 1.7151 estimate D2E/DX2 ! ! R3 R(2,16) 1.3564 estimate D2E/DX2 ! ! R4 R(3,23) 1.3393 estimate D2E/DX2 ! ! R5 R(4,10) 1.4054 estimate D2E/DX2 ! ! R6 R(4,38) 0.9764 estimate D2E/DX2 ! ! R7 R(5,7) 1.35 estimate D2E/DX2 ! ! R8 R(5,12) 1.443 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2947 estimate D2E/DX2 ! ! R11 R(6,18) 1.3745 estimate D2E/DX2 ! ! R12 R(7,25) 1.3241 estimate D2E/DX2 ! ! R13 R(8,21) 1.3205 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1628 estimate D2E/DX2 ! ! R16 R(10,11) 1.5572 estimate D2E/DX2 ! ! R17 R(10,12) 1.5493 estimate D2E/DX2 ! ! R18 R(10,13) 1.5317 estimate D2E/DX2 ! ! R19 R(11,14) 1.5295 estimate D2E/DX2 ! ! R20 R(11,15) 1.5017 estimate D2E/DX2 ! ! R21 R(11,32) 1.0959 estimate D2E/DX2 ! ! R22 R(12,33) 1.0928 estimate D2E/DX2 ! ! R23 R(12,34) 1.0892 estimate D2E/DX2 ! ! R24 R(13,16) 1.3943 estimate D2E/DX2 ! ! R25 R(13,17) 1.3956 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0933 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3854 estimate D2E/DX2 ! ! R30 R(17,20) 1.3913 estimate D2E/DX2 ! ! R31 R(17,39) 1.0846 estimate D2E/DX2 ! ! R32 R(18,22) 1.3731 estimate D2E/DX2 ! ! R33 R(18,24) 1.4676 estimate D2E/DX2 ! ! R34 R(19,23) 1.3891 estimate D2E/DX2 ! ! R35 R(19,40) 1.0837 estimate D2E/DX2 ! ! R36 R(20,23) 1.3881 estimate D2E/DX2 ! ! R37 R(20,41) 1.0846 estimate D2E/DX2 ! ! R38 R(21,42) 1.0809 estimate D2E/DX2 ! ! R39 R(22,43) 1.0809 estimate D2E/DX2 ! ! R40 R(24,26) 1.4021 estimate D2E/DX2 ! ! R41 R(24,27) 1.4026 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3858 estimate D2E/DX2 ! ! R44 R(26,45) 1.086 estimate D2E/DX2 ! ! R45 R(27,29) 1.3864 estimate D2E/DX2 ! ! R46 R(27,46) 1.0852 estimate D2E/DX2 ! ! R47 R(28,30) 1.4023 estimate D2E/DX2 ! ! R48 R(28,47) 1.0854 estimate D2E/DX2 ! ! R49 R(29,30) 1.4017 estimate D2E/DX2 ! ! R50 R(29,48) 1.0855 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2976 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.733 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7108 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4647 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.0826 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2135 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4651 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4445 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.627 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.8488 estimate D2E/DX2 ! ! A11 A(4,10,13) 111.0233 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1771 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1671 estimate D2E/DX2 ! ! A14 A(12,10,13) 109.967 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9953 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.2962 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4366 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2398 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6817 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.069 estimate D2E/DX2 ! ! A21 A(5,12,10) 109.9704 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0751 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9924 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4432 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9996 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3211 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.9816 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4713 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5468 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7092 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5286 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2772 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9141 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.6282 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6781 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.6225 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6866 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2923 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.181 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.525 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1391 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.5043 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3551 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.636 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.629 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7266 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.467 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0442 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.4886 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5324 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7237 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7438 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5751 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5988 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8257 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1735 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9801 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8419 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6133 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5977 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7889 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9397 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.0824 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9777 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0341 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.546 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4182 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7786 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1642 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0511 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6516 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5242 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8241 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8276 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5987 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.5725 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9299 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.518 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5521 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8323 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9738 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1936 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.93 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9563 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3126 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.4482 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3072 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9781 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -162.0821 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -42.6828 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 78.4995 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.0506 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9479 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.4642 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.34 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.0508 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.5485 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.6473 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -11.9365 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3838 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.8266 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.2719 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9385 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2226 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.4942 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0239 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.0404 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.2411 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.2964 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1397 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.0817 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.5518 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9204 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.4455 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.7367 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7422 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.9947 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.8125 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7086 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1488 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.6689 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1478 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.4399 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -47.7515 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.4755 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -170.7626 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.046 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -50.678 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.3866 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.5781 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.698 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.8795 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.8822 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.6279 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.6104 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3567 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4051 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9486 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.1712 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.3013 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.8393 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.9592 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.9108 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.719 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.1612 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.9689 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.2859 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.3339 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.1007 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.2795 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2412 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.139 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0514 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.4688 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8218 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3016 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.6215 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.8144 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.155 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.409 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7242 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1144 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1945 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.644 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0858 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9987 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6377 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4494 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2584 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9549 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.1813 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.032 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.2904 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.9139 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.8251 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.9707 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9928 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0683 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1695 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.906 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8734 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.2028 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0413 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8825 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2355 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.6721 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5605 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5319 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3126 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.5391 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4893 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.659 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2435 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8365 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8588 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7342 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.103 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8012 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9512 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.047 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1511 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9582 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4461 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.361 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.221 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9724 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8739 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0673 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 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860027 0.0634794 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2462 998. Error on total polarization charges = 0.00968 SCF Done: E(RAPFD) = -1794.26079147 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01152 -24.77657 -24.76654 -19.19639 -14.47494 Alpha occ. eigenvalues -- -14.41176 -14.38042 -14.37769 -14.37418 -10.31599 Alpha occ. eigenvalues -- -10.31233 -10.30034 -10.29051 -10.28799 -10.27030 Alpha occ. eigenvalues -- -10.26801 -10.26400 -10.26397 -10.26331 -10.25586 Alpha occ. eigenvalues -- -10.24940 -10.24376 -10.24247 -10.24143 -10.23784 Alpha occ. eigenvalues -- -10.23495 -10.23422 -10.23339 -10.23047 -10.22776 Alpha occ. eigenvalues -- -10.20317 -8.02786 -5.97429 -5.97067 -5.96799 Alpha occ. eigenvalues -- -1.26043 -1.25556 -1.12207 -1.06078 -1.00133 Alpha occ. eigenvalues -- -0.94065 -0.93296 -0.89996 -0.89881 -0.87649 Alpha occ. eigenvalues -- -0.84640 -0.82844 -0.81802 -0.79086 -0.78390 Alpha occ. eigenvalues -- -0.78302 -0.76387 -0.74686 -0.69057 -0.67422 Alpha occ. eigenvalues -- -0.65663 -0.65588 -0.65374 -0.64232 -0.62326 Alpha occ. eigenvalues -- -0.61619 -0.60445 -0.58206 -0.57416 -0.56230 Alpha occ. eigenvalues -- -0.55649 -0.55258 -0.53457 -0.53218 -0.51292 Alpha occ. eigenvalues -- -0.50972 -0.49867 -0.49198 -0.48823 -0.48162 Alpha occ. eigenvalues -- -0.47815 -0.46993 -0.46278 -0.45969 -0.45405 Alpha occ. eigenvalues -- -0.44912 -0.44701 -0.44523 -0.44305 -0.43587 Alpha occ. eigenvalues -- -0.42593 -0.41680 -0.41358 -0.40370 -0.40164 Alpha occ. eigenvalues -- -0.38818 -0.38605 -0.38214 -0.37767 -0.37498 Alpha occ. eigenvalues -- -0.37252 -0.37092 -0.36880 -0.36420 -0.35822 Alpha occ. eigenvalues -- -0.34635 -0.33856 -0.31639 -0.30939 -0.30513 Alpha occ. eigenvalues -- -0.30209 -0.29387 -0.28687 -0.28286 -0.28122 Alpha occ. eigenvalues -- -0.27331 -0.25967 -0.23912 Alpha virt. eigenvalues -- -0.06590 -0.03155 -0.01748 -0.01582 -0.00704 Alpha virt. eigenvalues -- -0.00366 0.01290 0.03220 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08186 0.08871 0.10183 0.10670 0.10881 Alpha virt. eigenvalues -- 0.12538 0.12929 0.13240 0.13862 0.14562 Alpha virt. eigenvalues -- 0.14898 0.15336 0.15559 0.15807 0.16843 Alpha virt. eigenvalues -- 0.17328 0.17506 0.17606 0.18129 0.18494 Alpha virt. eigenvalues -- 0.18951 0.19845 0.20360 0.20860 0.21321 Alpha virt. eigenvalues -- 0.21788 0.22191 0.22436 0.23647 0.24509 Alpha virt. eigenvalues -- 0.25219 0.25379 0.26074 0.27113 0.27474 Alpha virt. eigenvalues -- 0.29040 0.30133 0.30399 0.30641 0.32339 Alpha virt. eigenvalues -- 0.33006 0.33657 0.34414 0.35464 0.36810 Alpha virt. eigenvalues -- 0.37927 0.38182 0.39005 0.39993 0.40523 Alpha virt. eigenvalues -- 0.43615 0.43771 0.44252 0.45386 0.48330 Alpha virt. eigenvalues -- 0.48800 0.50061 0.50393 0.51028 0.51894 Alpha virt. eigenvalues -- 0.51964 0.52214 0.52662 0.53457 0.54173 Alpha virt. eigenvalues -- 0.54270 0.54599 0.55013 0.55419 0.56282 Alpha virt. eigenvalues -- 0.56682 0.57562 0.57792 0.58429 0.58454 Alpha virt. eigenvalues -- 0.58660 0.59256 0.59505 0.59903 0.60366 Alpha virt. eigenvalues -- 0.61303 0.61356 0.62159 0.62287 0.63387 Alpha virt. eigenvalues -- 0.63834 0.64611 0.65325 0.65759 0.65914 Alpha virt. eigenvalues -- 0.65958 0.66496 0.66672 0.67271 0.68065 Alpha virt. eigenvalues -- 0.68891 0.70226 0.71246 0.71931 0.72858 Alpha virt. eigenvalues -- 0.72939 0.73921 0.74758 0.75236 0.76243 Alpha virt. eigenvalues -- 0.76897 0.77371 0.78405 0.78742 0.79123 Alpha virt. eigenvalues -- 0.79341 0.79768 0.80119 0.80944 0.81381 Alpha virt. eigenvalues -- 0.81990 0.82701 0.82794 0.83287 0.83817 Alpha virt. eigenvalues -- 0.84198 0.84522 0.84845 0.85943 0.86423 Alpha virt. eigenvalues -- 0.87063 0.87316 0.88283 0.88528 0.88670 Alpha virt. eigenvalues -- 0.88982 0.89656 0.90575 0.90680 0.91417 Alpha virt. eigenvalues -- 0.92301 0.93561 0.93798 0.95159 0.95732 Alpha virt. eigenvalues -- 0.95895 0.96954 0.98332 0.98512 0.99158 Alpha virt. eigenvalues -- 1.00050 1.00159 1.00940 1.02109 1.02571 Alpha virt. eigenvalues -- 1.04240 1.04691 1.05509 1.07514 1.09055 Alpha virt. eigenvalues -- 1.10015 1.11733 1.12585 1.13236 1.14101 Alpha virt. eigenvalues -- 1.15413 1.15889 1.16923 1.17086 1.18079 Alpha virt. eigenvalues -- 1.19245 1.19781 1.21250 1.21900 1.22289 Alpha virt. eigenvalues -- 1.23219 1.23454 1.24208 1.25550 1.26994 Alpha virt. eigenvalues -- 1.28009 1.28810 1.29483 1.30989 1.31485 Alpha virt. eigenvalues -- 1.32032 1.32605 1.34503 1.35323 1.36068 Alpha virt. eigenvalues -- 1.36838 1.36939 1.37303 1.37860 1.38277 Alpha virt. eigenvalues -- 1.38587 1.39121 1.39687 1.40009 1.41616 Alpha virt. eigenvalues -- 1.43039 1.43251 1.43641 1.44702 1.45571 Alpha virt. eigenvalues -- 1.46096 1.47690 1.48627 1.49338 1.50233 Alpha virt. eigenvalues -- 1.51724 1.52106 1.52180 1.53540 1.54389 Alpha virt. eigenvalues -- 1.57452 1.59522 1.61008 1.62691 1.62968 Alpha virt. eigenvalues -- 1.64606 1.65976 1.67584 1.68706 1.70439 Alpha virt. eigenvalues -- 1.72183 1.73160 1.74913 1.75077 1.75338 Alpha virt. eigenvalues -- 1.76509 1.77034 1.77311 1.78688 1.79643 Alpha virt. eigenvalues -- 1.80306 1.80678 1.80966 1.81455 1.81962 Alpha virt. eigenvalues -- 1.82408 1.83114 1.84943 1.85700 1.86241 Alpha virt. eigenvalues -- 1.87471 1.88500 1.89117 1.90150 1.91439 Alpha virt. eigenvalues -- 1.91655 1.92496 1.92909 1.93225 1.93285 Alpha virt. eigenvalues -- 1.93568 1.94111 1.95436 1.95919 1.96615 Alpha virt. eigenvalues -- 1.96839 1.97818 1.98111 1.98853 2.00204 Alpha virt. eigenvalues -- 2.00909 2.01460 2.02612 2.04079 2.05136 Alpha virt. eigenvalues -- 2.05515 2.06208 2.06543 2.06834 2.08304 Alpha virt. eigenvalues -- 2.09125 2.09780 2.10700 2.11099 2.11937 Alpha virt. eigenvalues -- 2.12398 2.12943 2.14991 2.15358 2.16152 Alpha virt. eigenvalues -- 2.18184 2.18941 2.20944 2.22067 2.22815 Alpha virt. eigenvalues -- 2.24064 2.24655 2.24892 2.25740 2.26249 Alpha virt. eigenvalues -- 2.27207 2.27708 2.28225 2.28938 2.29483 Alpha virt. eigenvalues -- 2.30032 2.31075 2.31507 2.33036 2.33123 Alpha virt. eigenvalues -- 2.35331 2.35489 2.35671 2.37278 2.37901 Alpha virt. eigenvalues -- 2.39285 2.39819 2.40127 2.41038 2.41539 Alpha virt. eigenvalues -- 2.42316 2.44202 2.45342 2.45996 2.46839 Alpha virt. eigenvalues -- 2.47875 2.48993 2.49249 2.50277 2.50471 Alpha virt. eigenvalues -- 2.50948 2.52517 2.53924 2.54220 2.55658 Alpha virt. eigenvalues -- 2.56715 2.57151 2.58075 2.58493 2.58586 Alpha virt. eigenvalues -- 2.58866 2.59541 2.60195 2.61233 2.61543 Alpha virt. eigenvalues -- 2.62101 2.64354 2.64736 2.66008 2.66238 Alpha virt. eigenvalues -- 2.67106 2.68913 2.69482 2.69806 2.70087 Alpha virt. eigenvalues -- 2.72120 2.73220 2.74991 2.75819 2.76278 Alpha virt. eigenvalues -- 2.77602 2.78774 2.79642 2.80469 2.82413 Alpha virt. eigenvalues -- 2.83411 2.83673 2.84506 2.87121 2.89025 Alpha virt. eigenvalues -- 2.89932 2.91587 2.91797 2.94171 2.95080 Alpha virt. eigenvalues -- 2.97960 2.98440 3.02420 3.05114 3.05377 Alpha virt. eigenvalues -- 3.05839 3.07071 3.09109 3.11096 3.13186 Alpha virt. eigenvalues -- 3.14311 3.18570 3.19656 3.19984 3.20380 Alpha virt. eigenvalues -- 3.24577 3.25951 3.26980 3.31072 3.32516 Alpha virt. eigenvalues -- 3.36090 3.36581 3.39490 3.40766 3.46639 Alpha virt. eigenvalues -- 3.47404 3.48067 3.48599 3.50949 3.52648 Alpha virt. eigenvalues -- 3.54661 3.56588 3.57979 3.78813 3.82167 Alpha virt. eigenvalues -- 3.84452 3.97551 4.04086 4.06606 4.09442 Alpha virt. eigenvalues -- 4.10224 4.11099 4.14967 4.16410 4.16740 Alpha virt. eigenvalues -- 4.19129 4.19691 4.24836 4.29143 4.33061 Alpha virt. eigenvalues -- 4.37432 4.38506 4.42951 4.43530 4.45023 Alpha virt. eigenvalues -- 4.45570 4.49941 4.53827 4.61933 4.64865 Alpha virt. eigenvalues -- 4.65586 4.77577 4.87924 4.91827 5.33233 Alpha virt. eigenvalues -- 5.73138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.344377 -0.000065 -0.000000 0.000003 0.000041 -0.082720 2 F -0.000065 9.109420 -0.000001 0.000014 -0.001176 -0.000000 3 F -0.000000 -0.000001 9.081599 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.224945 -0.005552 0.003612 5 N 0.000041 -0.001176 -0.000000 -0.005552 6.766044 0.000012 6 N -0.082720 -0.000000 -0.000000 0.003612 0.000012 6.894500 7 N -0.000002 -0.000006 -0.000000 -0.016945 0.257955 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075982 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002819 -0.000067 0.000000 0.223460 -0.040887 -0.004016 11 C -0.064403 -0.005516 -0.000000 -0.063159 0.003890 -0.065146 12 C 0.002950 -0.001840 -0.000000 -0.044310 0.233188 -0.003890 13 C -0.000245 -0.057760 0.000014 -0.055098 -0.012606 0.000050 14 C 0.003533 0.000088 -0.000000 -0.003594 -0.000092 -0.006724 15 C 0.292915 -0.000042 0.000000 -0.004189 0.000408 0.442429 16 C -0.000061 0.267802 0.003339 0.003192 -0.000746 -0.000002 17 C 0.000004 0.003034 0.003230 -0.007829 0.000802 0.000003 18 C -0.089195 -0.000000 -0.000000 0.000339 -0.000006 0.429000 19 C -0.000001 -0.037532 -0.037213 -0.000052 -0.000054 0.000000 20 C -0.000000 -0.000035 -0.041041 0.000937 0.000007 0.000000 21 C -0.000002 0.000428 0.000000 -0.000222 0.380612 -0.000000 22 C 0.317202 0.000000 0.000000 -0.000013 -0.000001 -0.109249 23 C -0.000000 0.002550 0.288040 -0.000015 0.000026 0.000000 24 C 0.003134 -0.000000 -0.000000 0.000029 -0.000000 -0.069337 25 C 0.000000 -0.000001 0.000000 0.000228 -0.109931 -0.000000 26 C 0.000239 0.000000 0.000000 0.000000 0.000000 0.004693 27 C 0.000135 -0.000000 0.000000 -0.000155 0.000000 -0.008358 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000981 0.012215 0.000000 0.003115 0.000003 0.003755 33 H -0.002091 0.000183 0.000000 -0.000409 -0.035691 0.002061 34 H 0.001720 0.011148 0.000000 0.003491 -0.032727 0.000194 35 H 0.000241 -0.000002 -0.000000 0.007592 -0.000002 0.007839 36 H -0.000168 0.000005 0.000000 -0.000408 -0.000001 0.000269 37 H 0.000892 -0.000000 0.000000 0.000210 0.000001 -0.000255 38 H 0.000012 0.000002 0.000000 0.287014 -0.008411 0.000020 39 H 0.000000 -0.000019 -0.000021 0.020726 0.000046 -0.000000 40 H 0.000000 -0.000526 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000925 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001724 -0.000000 0.000001 -0.041852 0.000000 43 H -0.028871 0.000000 -0.000000 -0.000000 0.000000 0.003923 44 H 0.000000 -0.000000 0.000000 0.000005 0.005061 -0.000000 45 H -0.000047 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000123 -0.000000 -0.000000 0.000678 -0.000000 0.016964 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002819 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-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000678 -0.000000 -0.000000 5 N 0.000000 0.005061 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003923 -0.000000 0.000009 0.016964 0.000001 -0.000003 7 N 0.000000 -0.047468 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040390 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000549 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002413 -0.000000 -0.000001 -0.000448 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006012 0.000000 -0.010021 -0.011189 -0.000161 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006058 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363936 -0.000000 0.004594 0.000676 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005407 0.000000 -0.034527 -0.040502 0.002607 0.002861 25 C 0.000000 0.404429 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002436 -0.000000 0.374061 0.004622 -0.027579 0.000464 27 C -0.000177 0.000000 0.004597 0.375007 0.000519 -0.028019 28 C 0.000064 -0.000000 -0.032151 0.000393 0.379555 0.003923 29 C 0.000002 -0.000000 0.000473 -0.033698 0.003855 0.380339 30 C 0.000000 0.000000 0.003372 0.003546 -0.039484 -0.040491 31 C 0.000000 0.000000 -0.000196 -0.000176 -0.005328 -0.005516 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000184 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464820 -0.000000 0.002064 -0.000010 -0.000001 0.000000 44 H -0.000000 0.498756 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002064 -0.000000 0.533931 -0.000130 -0.004148 0.000015 46 H -0.000010 -0.000000 -0.000130 0.520013 0.000014 -0.004135 47 H -0.000001 0.000000 -0.004148 0.000014 0.518004 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004135 -0.000132 0.519550 Mulliken charges: 1 1 S 0.304131 2 F -0.304042 3 F -0.295456 4 O -0.577631 5 N -0.282377 6 N -0.460325 7 N -0.326371 8 N -0.509112 9 N -0.535329 10 C 0.218496 11 C -0.149541 12 C -0.122156 13 C -0.010767 14 C -0.381797 15 C 0.034529 16 C 0.340123 17 C -0.149547 18 C 0.254899 19 C -0.241700 20 C -0.192052 21 C 0.272867 22 C -0.391461 23 C 0.362259 24 C 0.053377 25 C 0.207534 26 C -0.156451 27 C -0.145645 28 C -0.118423 29 C -0.113256 30 C 0.040756 31 C 0.279503 32 H 0.162882 33 H 0.198247 34 H 0.184042 35 H 0.163836 36 H 0.143940 37 H 0.145193 38 H 0.349465 39 H 0.163036 40 H 0.178959 41 H 0.165435 42 H 0.196579 43 H 0.200859 44 H 0.173790 45 H 0.158105 46 H 0.168094 47 H 0.171729 48 H 0.170773 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.304131 2 F -0.304042 3 F -0.295456 4 O -0.228165 5 N -0.282377 6 N -0.460325 7 N -0.326371 8 N -0.509112 9 N -0.535329 10 C 0.218496 11 C 0.013341 12 C 0.260132 13 C -0.010767 14 C 0.071172 15 C 0.034529 16 C 0.340123 17 C 0.013488 18 C 0.254899 19 C -0.062741 20 C -0.026617 21 C 0.469446 22 C -0.190602 23 C 0.362259 24 C 0.053377 25 C 0.381324 26 C 0.001654 27 C 0.022449 28 C 0.053306 29 C 0.057517 30 C 0.040756 31 C 0.279503 Electronic spatial extent (au): = 17105.3956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0842 Y= -3.2800 Z= 5.2693 Tot= 8.0233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.5112 YY= -189.4498 ZZ= -165.6710 XY= -5.0179 XZ= 26.1485 YZ= -5.6952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9672 YY= 12.0942 ZZ= 35.8730 XY= -5.0179 XZ= 26.1485 YZ= -5.6952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -584.6180 YYY= 14.0587 ZZZ= -38.7999 XYY= 7.0384 XXY= -151.7503 XXZ= 225.5280 XZZ= -31.7352 YZZ= 14.1277 YYZ= -33.9285 XYZ= 22.7159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24954.9530 YYYY= -2754.7275 ZZZZ= -1956.7853 XXXY= -665.3186 XXXZ= 1665.7585 YYYX= 367.3482 YYYZ= 97.8289 ZZZX= 65.6455 ZZZY= 175.5811 XXYY= -3812.8895 XXZZ= -3360.9908 YYZZ= -783.6551 XXYZ= 115.1946 YYXZ= 59.4798 ZZXY= -32.4947 N-N= 3.115584550368D+03 E-N=-1.043131024811D+04 KE= 1.781317599027D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001045397 0.000505605 -0.001202852 2 9 -0.000344936 0.000057006 -0.001647606 3 9 -0.002108149 -0.000171149 -0.000578996 4 8 0.001192084 0.001193258 -0.001512286 5 7 -0.001874277 0.000723890 0.000640420 6 7 0.000778469 0.000332745 -0.001725923 7 7 -0.000883296 0.001148191 0.000323529 8 7 -0.000348796 0.001028376 -0.001017076 9 7 0.001175816 0.000413681 -0.000575222 10 6 -0.001161277 -0.000709332 0.001824381 11 6 -0.000462798 -0.000007556 0.000476343 12 6 0.000247174 -0.001072418 0.000765593 13 6 0.000288860 0.000127938 -0.000480862 14 6 -0.000159211 -0.000002979 0.000380111 15 6 -0.001609772 -0.000653083 0.002091398 16 6 0.000380874 -0.000349620 0.001991897 17 6 0.000571595 0.000005027 0.000208782 18 6 0.000216679 -0.000077448 0.000629542 19 6 -0.000750463 -0.000022596 -0.000046705 20 6 -0.000920896 0.000124725 -0.000817841 21 6 0.001708736 -0.003800670 0.002548156 22 6 -0.000067325 -0.000193114 0.000127889 23 6 0.003109224 0.000166301 0.001004977 24 6 -0.000652327 -0.000023427 0.000242410 25 6 0.001175897 0.001334592 -0.002728690 26 6 0.000509044 -0.000480721 0.001107269 27 6 0.000374086 0.000093745 -0.000239862 28 6 0.001183482 -0.000094532 0.000712034 29 6 -0.000245598 0.000648510 -0.001961322 30 6 -0.000204211 -0.000080919 0.000135932 31 6 -0.002081140 -0.000664496 0.000837301 32 1 0.000381393 -0.000007834 -0.000422504 33 1 -0.000326164 0.000311863 0.000364947 34 1 0.000226770 0.000310596 -0.000224585 35 1 -0.000129158 -0.000427735 -0.000368654 36 1 0.000114952 -0.000062719 -0.000044960 37 1 -0.000131893 0.000081485 0.000021693 38 1 -0.000556135 -0.000171515 -0.000397060 39 1 -0.000555209 0.000151377 -0.000358418 40 1 0.000081228 -0.000033462 0.000245728 41 1 0.000280402 0.000039085 -0.000232243 42 1 0.000294624 -0.000051954 0.000115993 43 1 -0.000008604 -0.000136945 0.000311732 44 1 0.000088215 0.000084895 -0.000282795 45 1 0.000213756 0.000282594 -0.000257816 46 1 0.000702877 0.000375595 -0.000399150 47 1 -0.000341248 -0.000204937 0.000445808 48 1 -0.000418753 -0.000039919 -0.000030436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800670 RMS 0.000898053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327713 RMS 0.000569884 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 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-4.75776052D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06660465 RMS(Int)= 0.00102679 Iteration 2 RMS(Cart)= 0.00195834 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00083 0.00000 -0.00269 -0.00268 3.30857 R2 3.24101 -0.00088 0.00000 -0.00297 -0.00297 3.23804 R3 2.56331 -0.00167 0.00000 -0.00311 -0.00311 2.56020 R4 2.53085 0.00219 0.00000 0.00381 0.00381 2.53467 R5 2.65583 0.00218 0.00000 0.00487 0.00487 2.66070 R6 1.84507 -0.00004 0.00000 -0.00007 -0.00007 1.84499 R7 2.55118 0.00155 0.00000 0.00248 0.00248 2.55366 R8 2.72685 0.00039 0.00000 0.00099 0.00099 2.72784 R9 2.53853 -0.00201 0.00000 -0.00369 -0.00369 2.53484 R10 2.44670 0.00220 0.00000 0.00338 0.00339 2.45008 R11 2.59736 0.00138 0.00000 0.00292 0.00292 2.60028 R12 2.50224 -0.00078 0.00000 -0.00131 -0.00131 2.50093 R13 2.49533 0.00333 0.00000 0.00558 0.00558 2.50091 R14 2.55548 0.00142 0.00000 0.00288 0.00288 2.55836 R15 2.19739 0.00137 0.00000 0.00109 0.00109 2.19848 R16 2.94261 0.00052 0.00000 0.00191 0.00191 2.94452 R17 2.92779 0.00041 0.00000 0.00147 0.00147 2.92926 R18 2.89442 0.00011 0.00000 0.00039 0.00039 2.89481 R19 2.89041 0.00025 0.00000 0.00083 0.00083 2.89125 R20 2.83781 0.00063 0.00000 0.00195 0.00195 2.83976 R21 2.07090 -0.00052 0.00000 -0.00153 -0.00153 2.06937 R22 2.06515 -0.00021 0.00000 -0.00061 -0.00061 2.06454 R23 2.05822 -0.00038 0.00000 -0.00110 -0.00110 2.05712 R24 2.63488 0.00037 0.00000 0.00080 0.00080 2.63567 R25 2.63731 0.00060 0.00000 0.00133 0.00133 2.63864 R26 2.06135 0.00001 0.00000 0.00003 0.00003 2.06137 R27 2.06607 -0.00008 0.00000 -0.00023 -0.00023 2.06584 R28 2.06586 -0.00011 0.00000 -0.00032 -0.00032 2.06554 R29 2.61794 0.00015 0.00000 0.00028 0.00028 2.61822 R30 2.62914 0.00025 0.00000 0.00054 0.00054 2.62969 R31 2.04954 -0.00009 0.00000 -0.00026 -0.00026 2.04929 R32 2.59475 -0.00004 0.00000 -0.00018 -0.00018 2.59457 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77412 R34 2.62500 0.00006 0.00000 0.00010 0.00010 2.62511 R35 2.04794 0.00013 0.00000 0.00037 0.00037 2.04830 R36 2.62319 0.00016 0.00000 0.00033 0.00033 2.62353 R37 2.04950 0.00013 0.00000 0.00038 0.00038 2.04988 R38 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 R39 2.04270 0.00023 0.00000 0.00065 0.00065 2.04335 R40 2.64961 0.00101 0.00000 0.00223 0.00223 2.65184 R41 2.65058 0.00133 0.00000 0.00292 0.00292 2.65351 R42 2.04269 0.00026 0.00000 0.00072 0.00072 2.04341 R43 2.61879 -0.00022 0.00000 -0.00045 -0.00045 2.61834 R44 2.05218 -0.00034 0.00000 -0.00097 -0.00097 2.05121 R45 2.61991 -0.00041 0.00000 -0.00086 -0.00086 2.61905 R46 2.05076 -0.00038 0.00000 -0.00108 -0.00108 2.04968 R47 2.65004 0.00101 0.00000 0.00225 0.00225 2.65229 R48 2.05113 -0.00005 0.00000 -0.00014 -0.00014 2.05100 R49 2.64876 0.00068 0.00000 0.00149 0.00149 2.65025 R50 2.05131 0.00001 0.00000 0.00002 0.00002 2.05133 R51 2.70200 -0.00096 0.00000 -0.00235 -0.00235 2.69966 A1 1.55854 0.00098 0.00000 0.00293 0.00294 1.56147 A2 1.86284 -0.00003 0.00000 -0.00016 -0.00016 1.86268 A3 2.08935 0.00003 0.00000 0.00071 0.00070 2.09005 A4 1.91052 0.00058 0.00000 0.00192 0.00191 1.91243 A5 2.27037 -0.00061 0.00000 -0.00185 -0.00185 2.26852 A6 1.95850 -0.00066 0.00000 -0.00145 -0.00145 1.95705 A7 1.78835 0.00139 0.00000 0.00471 0.00471 1.79306 A8 1.78799 0.00116 0.00000 0.00655 0.00655 1.79454 A9 1.87845 0.00055 0.00000 0.00530 0.00530 1.88374 A10 1.89977 0.00005 0.00000 0.00118 0.00117 1.90094 A11 1.93772 -0.00046 0.00000 -0.00416 -0.00415 1.93357 A12 1.92295 -0.00035 0.00000 -0.00116 -0.00116 1.92179 A13 1.90533 -0.00008 0.00000 -0.00121 -0.00121 1.90412 A14 1.91929 0.00029 0.00000 0.00013 0.00013 1.91941 A15 1.93723 0.00027 0.00000 0.00378 0.00375 1.94099 A16 1.94249 0.00017 0.00000 0.00454 0.00451 1.94700 A17 1.85767 -0.00010 0.00000 -0.00239 -0.00238 1.85529 A18 1.92405 0.00001 0.00000 0.00275 0.00272 1.92677 A19 1.91431 -0.00034 0.00000 -0.00697 -0.00697 1.90734 A20 1.88616 -0.00003 0.00000 -0.00228 -0.00227 1.88388 A21 1.91935 -0.00034 0.00000 -0.00143 -0.00143 1.91792 A22 1.90372 -0.00028 0.00000 -0.00359 -0.00359 1.90013 A23 1.88482 0.00014 0.00000 0.00039 0.00039 1.88522 A24 1.89269 0.00053 0.00000 0.00430 0.00430 1.89699 A25 1.95476 0.00014 0.00000 0.00172 0.00172 1.95648 A26 1.90801 -0.00021 0.00000 -0.00161 -0.00161 1.90640 A27 2.14643 -0.00048 0.00000 -0.00198 -0.00198 2.14445 A28 2.10262 0.00044 0.00000 0.00171 0.00170 2.10432 A29 2.03412 0.00004 0.00000 0.00027 0.00028 2.03440 A30 1.91479 0.00087 0.00000 0.00619 0.00619 1.92098 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00023 0.00000 -0.00180 -0.00180 1.92290 A33 1.90091 -0.00038 0.00000 -0.00167 -0.00168 1.89923 A34 1.89792 -0.00024 0.00000 -0.00069 -0.00069 1.89722 A35 1.89592 -0.00005 0.00000 -0.00181 -0.00181 1.89411 A36 1.98406 -0.00046 0.00000 -0.00126 -0.00127 1.98279 A37 2.12271 -0.00016 0.00000 -0.00083 -0.00085 2.12187 A38 2.17619 0.00062 0.00000 0.00228 0.00226 2.17845 A39 2.08204 -0.00012 0.00000 -0.00049 -0.00050 2.08155 A40 2.04519 0.00014 0.00000 0.00053 0.00053 2.04573 A41 2.15592 -0.00001 0.00000 -0.00001 -0.00001 2.15590 A42 2.13173 0.00002 0.00000 0.00028 0.00028 2.13201 A43 2.05084 0.00065 0.00000 0.00403 0.00402 2.05486 A44 2.10059 -0.00068 0.00000 -0.00428 -0.00428 2.09631 A45 2.00078 0.00020 0.00000 0.00091 0.00090 2.00168 A46 2.07047 0.00111 0.00000 0.00441 0.00440 2.07487 A47 2.21180 -0.00131 0.00000 -0.00524 -0.00524 2.20656 A48 2.05019 -0.00027 0.00000 -0.00126 -0.00126 2.04893 A49 2.11262 -0.00010 0.00000 -0.00081 -0.00081 2.11181 A50 2.12038 0.00036 0.00000 0.00207 0.00207 2.12245 A51 2.06878 -0.00042 0.00000 -0.00183 -0.00183 2.06695 A52 2.12448 -0.00014 0.00000 -0.00124 -0.00125 2.12323 A53 2.08992 0.00056 0.00000 0.00307 0.00307 2.09300 A54 1.92990 -0.00128 0.00000 -0.00534 -0.00535 1.92455 A55 2.13975 0.00038 0.00000 0.00106 0.00106 2.14081 A56 2.21353 0.00090 0.00000 0.00428 0.00429 2.21781 A57 1.92289 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-0.02483 -0.02483 -0.90424 D46 -2.95970 0.00014 0.00000 -0.02222 -0.02222 -2.98191 D47 1.21646 -0.00004 0.00000 -0.02417 -0.02417 1.19229 D48 -3.03477 -0.00009 0.00000 -0.05587 -0.05586 -3.09063 D49 0.10266 -0.00010 0.00000 -0.05633 -0.05633 0.04633 D50 1.18033 -0.00044 0.00000 -0.05911 -0.05912 1.12121 D51 -1.96542 -0.00045 0.00000 -0.05958 -0.05958 -2.02500 D52 -0.93125 -0.00014 0.00000 -0.05700 -0.05700 -0.98825 D53 2.20618 -0.00014 0.00000 -0.05746 -0.05746 2.14872 D54 1.11611 0.00020 0.00000 0.00775 0.00776 1.12387 D55 -0.98037 0.00010 0.00000 0.00606 0.00606 -0.97431 D56 -3.07704 0.00031 0.00000 0.00968 0.00968 -3.06736 D57 -1.04439 -0.00021 0.00000 -0.00265 -0.00265 -1.04704 D58 -3.14088 -0.00031 0.00000 -0.00434 -0.00435 3.13796 D59 1.04564 -0.00010 0.00000 -0.00072 -0.00073 1.04491 D60 -3.11923 0.00003 0.00000 0.00279 0.00279 -3.11645 D61 1.06746 -0.00006 0.00000 0.00109 0.00109 1.06855 D62 -1.02920 0.00014 0.00000 0.00471 0.00471 -1.02449 D63 1.88995 -0.00011 0.00000 0.00166 0.00166 1.89160 D64 -1.22756 -0.00023 0.00000 -0.00809 -0.00810 -1.23565 D65 -2.23578 0.00037 0.00000 0.01165 0.01165 -2.22412 D66 0.92990 0.00025 0.00000 0.00190 0.00190 0.93180 D67 -0.14384 -0.00006 0.00000 0.00338 0.00338 -0.14045 D68 3.02185 -0.00018 0.00000 -0.00637 -0.00637 3.01548 D69 -0.00090 -0.00012 0.00000 -0.00530 -0.00530 -0.00620 D70 3.13232 -0.00002 0.00000 -0.00127 -0.00127 3.13105 D71 -3.13848 -0.00011 0.00000 -0.00486 -0.00486 3.13984 D72 -0.00526 -0.00002 0.00000 -0.00082 -0.00083 -0.00609 D73 -3.13499 0.00003 0.00000 0.00144 0.00145 -3.13354 D74 0.01421 -0.00006 0.00000 -0.00286 -0.00287 0.01135 D75 0.00271 0.00002 0.00000 0.00100 0.00100 0.00371 D76 -3.13128 -0.00007 0.00000 -0.00330 -0.00331 -3.13459 D77 3.13678 0.00010 0.00000 0.00457 0.00457 3.14135 D78 -0.00200 0.00008 0.00000 0.00333 0.00333 0.00133 D79 0.00340 0.00002 0.00000 0.00062 0.00062 0.00401 D80 -3.13538 -0.00001 0.00000 -0.00062 -0.00062 -3.13600 D81 0.00150 -0.00002 0.00000 -0.00099 -0.00099 0.00051 D82 3.14157 -0.00002 0.00000 -0.00065 -0.00065 3.14092 D83 3.13527 0.00008 0.00000 0.00347 0.00346 3.13873 D84 -0.00784 0.00009 0.00000 0.00380 0.00380 -0.00405 D85 0.00451 -0.00009 0.00000 -0.00516 -0.00516 -0.00065 D86 -3.12335 -0.00007 0.00000 -0.00412 -0.00412 -3.12747 D87 3.12730 0.00000 0.00000 -0.00010 -0.00011 3.12719 D88 -0.00056 0.00001 0.00000 0.00094 0.00093 0.00037 D89 -2.95467 0.00002 0.00000 0.00108 0.00108 -2.95359 D90 0.19048 0.00002 0.00000 0.00120 0.00120 0.19168 D91 0.20639 -0.00006 0.00000 -0.00411 -0.00412 0.20227 D92 -2.93164 -0.00006 0.00000 -0.00400 -0.00400 -2.93564 D93 3.14147 0.00002 0.00000 0.00094 0.00094 -3.14078 D94 0.00119 -0.00001 0.00000 -0.00057 -0.00056 0.00063 D95 -0.00296 0.00005 0.00000 0.00218 0.00218 -0.00077 D96 3.13995 0.00001 0.00000 0.00067 0.00068 3.14063 D97 3.13938 -0.00002 0.00000 -0.00077 -0.00077 3.13861 D98 -0.00354 0.00002 0.00000 0.00075 0.00075 -0.00279 D99 -0.00072 -0.00003 0.00000 -0.00109 -0.00110 -0.00182 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00090 -0.00089 -3.12914 D102 0.02918 -0.00008 0.00000 -0.00349 -0.00349 0.02570 D103 0.00978 -0.00002 0.00000 -0.00100 -0.00100 0.00878 D104 -3.11597 -0.00008 0.00000 -0.00359 -0.00359 -3.11956 D105 3.12959 0.00003 0.00000 0.00141 0.00141 3.13100 D106 -0.00941 0.00006 0.00000 0.00263 0.00263 -0.00678 D107 -0.00854 0.00003 0.00000 0.00153 0.00153 -0.00701 D108 3.13564 0.00006 0.00000 0.00275 0.00276 3.13840 D109 -0.00425 -0.00001 0.00000 -0.00024 -0.00024 -0.00449 D110 -3.13874 -0.00003 0.00000 -0.00107 -0.00107 -3.13981 D111 3.12168 0.00005 0.00000 0.00235 0.00235 3.12402 D112 -0.01281 0.00003 0.00000 0.00152 0.00152 -0.01129 D113 0.00180 -0.00002 0.00000 -0.00081 -0.00081 0.00098 D114 -3.13812 0.00001 0.00000 0.00036 0.00036 -3.13777 D115 3.14074 -0.00004 0.00000 -0.00205 -0.00205 3.13870 D116 0.00082 -0.00002 0.00000 -0.00088 -0.00088 -0.00006 D117 -0.00264 0.00002 0.00000 0.00097 0.00096 -0.00167 D118 -3.14086 -0.00000 0.00000 -0.00027 -0.00027 -3.14113 D119 3.13192 0.00003 0.00000 0.00176 0.00176 3.13368 D120 -0.00630 0.00001 0.00000 0.00052 0.00052 -0.00578 D121 0.00386 -0.00001 0.00000 -0.00044 -0.00044 0.00342 D122 -3.14111 0.00002 0.00000 0.00080 0.00080 -3.14031 D123 -3.13939 -0.00003 0.00000 -0.00161 -0.00161 -3.14100 D124 -0.00117 -0.00001 0.00000 -0.00037 -0.00037 -0.00154 Item Value Threshold Converged? Maximum Force 0.003328 0.000002 NO RMS Force 0.000570 0.000001 NO Maximum Displacement 0.344679 0.000006 NO RMS Displacement 0.066672 0.000004 NO Predicted change in Energy=-2.505915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770686 -1.641509 2.646326 2 9 0 -3.566742 -1.090825 1.736489 3 9 0 -6.935571 -0.938217 -1.517583 4 8 0 -0.766495 0.276255 -1.180740 5 7 0 -2.125350 1.999255 0.765845 6 7 0 1.547484 -1.071588 0.272280 7 7 0 -1.800775 2.710324 -0.336494 8 7 0 -3.693782 3.511911 0.585251 9 7 0 8.584668 0.956113 -1.772112 10 6 0 -1.499318 -0.213613 -0.082830 11 6 0 -0.881456 -1.581895 0.334255 12 6 0 -1.390470 0.798755 1.085960 13 6 0 -2.969448 -0.421603 -0.459766 14 6 0 -0.826198 -2.548434 -0.850477 15 6 0 0.485516 -1.410394 0.934416 16 6 0 -3.933239 -0.843534 0.455862 17 6 0 -3.408439 -0.185187 -1.764018 18 6 0 2.653777 -0.969023 1.084067 19 6 0 -5.268354 -1.024367 0.132784 20 6 0 -4.737465 -0.354360 -2.140237 21 6 0 -3.260425 2.481385 1.293540 22 6 0 2.420474 -1.244202 2.408808 23 6 0 -5.648401 -0.771588 -1.179235 24 6 0 3.935839 -0.572955 0.488696 25 6 0 -2.772344 3.606555 -0.402086 26 6 0 5.139760 -0.663297 1.203991 27 6 0 3.961493 -0.086762 -0.828371 28 6 0 6.337201 -0.270324 0.628231 29 6 0 5.153628 0.307257 -1.415227 30 6 0 6.349062 0.218946 -0.687207 31 6 0 7.581493 0.624715 -1.284995 32 1 0 -1.539625 -1.993701 1.106522 33 1 0 -0.338438 1.056131 1.229349 34 1 0 -1.790958 0.396470 2.014822 35 1 0 -0.153289 -2.162379 -1.617333 36 1 0 -1.820446 -2.677436 -1.286264 37 1 0 -0.461037 -3.525330 -0.523277 38 1 0 -0.980547 1.225496 -1.260369 39 1 0 -2.673427 0.137239 -2.493265 40 1 0 -5.984247 -1.349093 0.879057 41 1 0 -5.069755 -0.167730 -3.155833 42 1 0 -3.718761 2.058758 2.176523 43 1 0 3.112061 -1.222589 3.239735 44 1 0 -2.806010 4.352001 -1.184670 45 1 0 5.146629 -1.055332 2.216151 46 1 0 3.029222 -0.021315 -1.378866 47 1 0 7.265587 -0.343952 1.185583 48 1 0 5.167828 0.685790 -2.432509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465908 0.000000 3 F 8.787443 4.686287 0.000000 4 O 4.548316 4.268550 6.296500 0.000000 5 N 5.017808 3.545188 6.081202 2.933328 0.000000 6 N 2.562093 5.319735 8.670849 3.046710 4.812837 7 N 5.869248 4.675964 6.408819 2.776180 1.351340 8 N 7.123008 4.746227 5.893620 4.707144 2.186486 9 N 9.344975 12.812377 15.637490 9.394475 11.055943 10 C 3.826238 2.890271 5.668899 1.407979 2.451317 11 C 2.842322 3.068904 6.363642 2.400239 3.815519 12 C 3.613893 2.954634 6.367390 2.408377 1.443511 13 C 5.012443 2.372374 4.137149 2.420705 2.841686 14 C 3.949707 4.040743 6.353130 2.844558 4.998177 15 C 1.750821 4.143217 7.829929 2.980973 4.297761 16 C 5.249933 1.354799 3.594086 3.736397 3.383194 17 C 6.247968 3.619226 3.615030 2.744634 3.580268 18 C 2.537504 6.255826 9.936052 4.286995 5.634892 19 C 6.570294 2.339182 2.347498 4.866590 4.406986 20 C 7.409970 4.116064 2.358020 4.133632 4.561575 21 C 5.922680 3.612577 5.753503 4.147812 1.341381 22 C 1.713496 6.026798 10.151145 5.035217 5.820985 23 C 7.523055 3.596758 1.341287 4.993094 4.885980 24 C 3.976855 7.623248 11.061019 5.061632 6.590228 25 C 7.027664 5.222064 6.263526 3.964925 2.089516 26 C 4.703833 8.733242 12.381284 6.438443 7.750032 27 C 4.967093 8.016295 10.951986 4.754978 6.628926 28 C 6.077742 9.999477 13.461689 7.350756 8.762688 29 C 6.285228 9.377250 12.153618 5.924846 7.784823 30 C 6.759587 10.291403 13.360764 7.132882 8.780463 31 C 8.184018 11.677140 14.602808 8.355908 10.015893 32 H 2.798673 2.306783 6.092308 3.313910 4.050041 33 H 3.242721 3.910058 7.419247 2.569040 2.073011 34 H 3.333793 2.333008 6.381718 3.357914 2.059291 35 H 4.393611 4.903877 6.892595 2.552170 5.185341 36 H 4.822072 3.834570 5.407670 3.137872 5.116206 37 H 3.887455 4.547391 7.042826 3.870091 5.912091 38 H 5.152553 4.586383 6.341146 0.976328 2.452514 39 H 6.437488 4.494105 4.502714 2.319146 3.793322 40 H 6.988409 2.578027 2.611077 5.840331 5.110317 41 H 8.363482 5.200575 2.599766 4.755646 5.361428 42 H 5.836765 3.183805 5.742487 4.812942 2.128969 43 H 2.451462 6.847154 11.120605 6.068799 6.628038 44 H 7.961875 6.223845 6.719413 4.557559 3.131010 45 H 4.435937 8.726636 12.646504 6.948167 8.019700 46 H 4.891644 7.372655 10.007850 3.812515 5.937349 47 H 6.782416 10.872013 14.468350 8.396337 9.687957 48 H 7.109553 9.840204 12.246091 6.078719 8.071252 6 7 8 9 10 6 N 0.000000 7 N 5.087661 0.000000 8 N 6.969741 2.252917 0.000000 9 N 7.603491 10.629942 12.761254 0.000000 10 C 3.185157 2.950361 4.375105 10.291196 0.000000 11 C 2.482741 4.440518 5.824006 10.024259 1.558175 12 C 3.576567 2.417814 3.594047 10.377703 1.550099 13 C 4.621801 3.345140 4.133915 11.709737 1.531869 14 C 3.012644 5.372943 6.856540 10.084427 2.548286 15 C 1.296529 4.880846 6.466648 8.861259 2.531134 16 C 5.488536 4.219613 4.363941 12.841362 2.571179 17 C 5.430782 3.606438 4.389650 12.047292 2.544002 18 C 1.376010 5.949674 7.785827 6.858525 4.379554 19 C 6.817428 5.117836 4.823051 14.122930 3.861275 20 C 6.770172 4.611933 4.844132 13.391493 3.839053 21 C 6.064864 2.200000 1.323426 12.330081 3.501272 22 C 2.314446 6.402648 7.958021 7.766516 4.757641 23 C 7.346948 5.257201 5.028152 14.349798 4.327624 24 C 2.449432 6.661051 8.654859 5.390817 5.476925 25 C 6.403180 1.323435 1.353824 11.742382 4.039333 26 C 3.733529 7.869272 9.790132 4.831881 6.777573 27 C 2.829975 6.424124 8.576247 4.832389 5.512929 28 C 4.869304 8.720184 10.720437 3.509545 7.868917 29 C 4.213452 7.436539 9.620208 3.510044 6.805019 30 C 5.063719 8.529349 10.645257 2.591982 7.883492 31 C 6.458469 9.657969 11.788365 1.163386 9.198322 32 H 3.328136 4.927306 5.934971 10.931113 2.141237 33 H 2.999979 2.706778 4.207619 9.414914 2.163725 34 H 4.041885 3.298894 3.920509 11.059280 2.203951 35 H 2.766421 5.300754 7.041593 9.279054 2.822088 36 H 4.043607 5.470869 6.732012 11.032004 2.760761 37 H 3.269237 6.380687 7.823186 10.171907 3.498498 38 H 3.743868 1.931589 3.999457 9.582681 1.930481 39 H 5.188987 3.468999 4.680470 11.310850 2.704039 40 H 7.561227 5.954652 5.381628 14.986526 4.725371 41 H 7.507114 5.188266 5.424830 13.770293 4.710995 42 H 6.415493 3.227765 2.155093 12.968497 3.897984 43 H 3.358049 7.238312 8.705244 7.734002 5.772546 44 H 7.105697 2.103570 2.150933 11.900617 4.875072 45 H 4.090569 8.304371 10.083274 5.636689 7.082543 46 H 2.454568 5.645995 7.844758 5.654466 4.714272 47 H 5.836119 9.687323 11.633394 3.489715 8.857168 48 H 4.848830 7.553372 9.778649 3.490558 7.126061 11 12 13 14 15 11 C 0.000000 12 C 2.547871 0.000000 13 C 2.517233 2.524226 0.000000 14 C 1.529981 3.907923 3.044600 0.000000 15 C 1.502737 2.902176 3.854638 2.490296 0.000000 16 C 3.142188 3.091894 1.394738 3.777156 4.480596 17 C 3.569200 3.628046 1.396309 3.617660 4.893421 18 C 3.665474 4.413726 5.856941 4.283367 2.217782 19 C 4.426771 4.389795 2.449369 4.798159 5.822255 20 C 4.743286 4.789613 2.440161 4.666417 6.152092 21 C 4.805201 2.524097 3.403834 5.985094 5.413593 22 C 3.914147 4.521824 6.160897 4.781719 2.438342 23 C 5.066657 5.072185 2.795874 5.149651 6.519244 24 C 4.924241 5.532439 6.971763 5.326622 3.578365 25 C 5.571147 3.465199 4.033390 6.470892 6.129410 26 C 6.152667 6.692939 8.281653 6.585381 4.721526 27 C 5.200123 5.752592 6.948808 5.383522 4.116046 28 C 7.342728 7.814688 9.371251 7.660983 5.969566 29 C 6.561389 7.023014 8.211487 6.650733 5.501129 30 C 7.521090 7.961197 9.343268 7.692165 6.298061 31 C 8.894527 9.281586 10.634761 8.997053 7.708459 32 H 1.095064 2.796512 2.639914 2.155586 2.114489 33 H 2.838176 1.092508 3.458182 4.190045 2.617180 34 H 2.750532 1.088580 2.860361 4.220564 3.100704 35 H 2.162379 4.196036 3.507280 1.090831 2.735868 36 H 2.169792 4.230394 2.663097 1.093197 3.443004 37 H 2.165422 4.706506 3.991150 1.093036 2.737478 38 H 3.230184 2.419794 2.703632 3.799261 3.730192 39 H 3.763171 3.859331 2.129566 3.650185 4.911526 40 H 5.137070 5.075318 3.426616 5.570922 6.470291 41 H 5.632267 5.697723 3.427028 5.384254 7.009664 42 H 4.969769 2.863193 3.696442 6.225422 5.590510 43 H 4.951675 5.384920 7.163284 5.830745 3.499786 44 H 6.420449 4.448042 4.831096 7.186609 6.966338 45 H 6.336924 6.888297 8.569297 6.878098 4.847152 46 H 4.545723 5.126554 6.081860 4.640021 3.708268 47 H 8.284417 8.731725 10.366732 8.630311 6.868023 48 H 7.027888 7.443363 8.445904 6.992237 6.136302 16 17 18 19 20 16 C 0.000000 17 C 2.374174 0.000000 18 C 6.618094 6.743624 0.000000 19 C 1.385501 2.785922 7.979233 0.000000 20 C 2.761485 1.391571 8.087299 2.428451 0.000000 21 C 3.494204 4.059701 6.850327 4.203501 4.691899 22 C 6.659144 7.246394 1.372987 8.021639 8.527703 23 C 2.370760 2.388151 8.607420 1.389146 1.388311 24 C 7.873797 7.691782 1.467999 9.222127 9.065610 25 C 4.678359 4.078822 7.251715 5.287872 4.750970 26 C 9.105575 9.061423 2.507581 10.469322 10.432588 27 C 8.034224 7.429740 2.479097 9.327004 8.801390 28 C 10.287867 10.035318 3.776715 11.640574 11.415766 29 C 9.348607 8.583307 3.758273 10.620135 9.939673 30 C 10.400056 9.825053 4.266592 11.712496 11.196028 31 C 11.737776 11.030142 5.695159 13.032580 12.387363 32 H 2.734160 3.873396 4.316838 3.973814 4.843043 33 H 4.138792 4.463858 3.616035 5.462142 5.717957 34 H 2.925292 4.151410 4.741998 4.201562 5.148802 35 H 4.508382 3.811405 4.074467 5.524660 4.955505 36 H 3.295769 2.993539 5.343764 4.078530 3.825565 37 H 4.495212 4.624194 4.338240 5.458528 5.563942 38 H 3.993084 2.852779 4.849804 5.038655 4.169478 39 H 3.353564 1.084437 6.511546 3.870285 2.150942 40 H 2.154372 3.869795 8.648812 1.083916 3.414688 41 H 3.846131 2.167354 8.847134 3.404155 1.084751 42 H 3.380824 4.545268 7.139339 4.010457 5.049289 43 H 7.584845 8.284363 2.218383 8.940011 9.555782 44 H 5.563773 4.613528 7.954228 6.058395 5.176240 45 H 9.251350 9.475658 2.739229 10.621358 10.824269 46 H 7.246940 6.451255 2.665548 8.493584 7.811020 47 H 11.233689 11.075206 4.655084 12.596468 12.455298 48 H 9.670105 8.646261 4.628732 10.882061 9.964043 21 22 23 24 25 21 C 0.000000 22 C 6.884506 0.000000 23 C 4.732746 8.843311 0.000000 24 C 7.858943 2.536481 9.730319 0.000000 25 C 2.092697 7.641749 5.295640 7.953711 0.000000 26 C 8.969959 3.030438 11.048797 1.403295 9.133046 27 C 7.953237 3.767458 9.640651 1.404174 7.692001 28 C 10.006446 4.411309 12.131482 2.424375 9.953671 29 C 9.102777 4.949789 10.858335 2.425429 8.644817 30 C 10.068973 5.211518 12.048334 2.798838 9.734333 31 C 11.297931 6.616128 13.303794 4.227432 10.810775 32 H 4.798178 4.235573 4.858013 5.690425 5.929449 33 H 3.251688 3.780773 6.110445 4.633782 3.884604 34 H 2.650745 4.536870 5.142589 6.005418 4.136328 35 H 6.300160 4.865914 5.685286 4.866477 6.451115 36 H 5.944944 5.804577 4.277494 6.380764 6.416886 37 H 6.871536 4.701465 5.909494 5.391950 7.498041 38 H 3.646581 5.579356 5.077774 5.519466 3.101070 39 H 4.492157 7.203230 3.376849 7.285525 4.052033 40 H 4.718428 8.543446 2.163994 9.958056 6.042855 41 H 5.485290 9.392952 2.146256 9.723555 5.206386 42 H 1.080900 6.975221 4.795361 8.268469 3.152873 43 H 7.623363 1.081295 9.822239 2.944292 8.438585 44 H 3.138029 8.458529 5.859213 8.515156 1.081324 45 H 9.167232 2.739473 11.319975 2.163978 9.555025 46 H 7.277700 4.026475 8.712285 2.148033 6.911853 47 H 10.899133 5.077583 13.135689 3.409591 10.903544 48 H 9.388453 5.891619 10.985693 3.411110 8.700564 26 27 28 29 30 26 C 0.000000 27 C 2.418926 0.000000 28 C 1.385566 2.792736 0.000000 29 C 2.793291 1.385943 2.431083 0.000000 30 C 2.411928 2.411196 1.403533 1.402452 0.000000 31 C 3.717000 3.717406 2.451488 2.451992 1.428596 32 H 6.811289 6.135351 8.077325 7.513539 8.387171 33 H 5.741754 4.902023 6.832641 6.141449 7.006906 34 H 7.058003 6.434901 8.272497 7.745997 8.578601 35 H 6.182515 4.675691 7.123826 5.856904 6.986874 36 H 7.661762 6.352328 8.718181 7.587011 8.688426 37 H 6.522547 5.610312 7.624767 6.856294 7.773282 38 H 6.862855 5.131511 7.704137 6.204454 7.420567 39 H 8.680810 6.844283 9.544698 7.902776 9.201838 40 H 11.149863 10.169884 12.371125 11.491715 12.530859 41 H 11.112510 9.326687 12.018665 10.381373 11.689012 42 H 9.318198 8.521676 10.437634 9.730762 10.627649 43 H 2.927221 4.308262 4.257733 5.308211 5.289336 44 H 9.695060 8.101152 10.404365 8.931347 10.057085 45 H 1.085452 3.407608 2.134289 3.878609 3.391035 46 H 3.396714 1.084646 3.877263 2.149973 3.399625 47 H 2.149758 3.878040 1.085340 3.413013 2.159680 48 H 3.878783 2.150660 3.413168 1.085519 2.158549 31 32 33 34 35 31 C 0.000000 32 H 9.786228 0.000000 33 H 8.320659 3.280153 0.000000 34 H 9.939000 2.569259 1.778182 0.000000 35 H 8.228317 3.061007 4.300777 4.735210 0.000000 36 H 9.964972 2.504353 4.739639 4.510758 1.776035 37 H 9.082146 2.483040 4.906782 4.857072 1.774627 38 H 8.583127 4.034596 2.576759 3.474323 3.505635 39 H 10.337356 4.334153 4.489364 4.600956 3.522300 40 H 13.878341 4.496880 6.146785 4.681947 6.394800 41 H 12.813356 5.827835 6.566051 6.148537 5.524242 42 H 11.905223 4.723977 3.650888 2.550642 6.702532 43 H 6.622805 5.175267 4.597843 5.306727 5.927632 44 H 11.036438 6.864490 4.772752 5.187804 7.047076 45 H 4.583574 6.842354 5.959699 7.090725 6.634025 46 H 4.598841 5.562537 4.393724 5.909805 3.843098 47 H 2.672428 8.958776 7.731969 9.124520 8.136506 48 H 2.673256 8.043278 6.623090 8.263604 6.090227 36 37 38 39 40 36 H 0.000000 37 H 1.774561 0.000000 38 H 3.992365 4.835653 0.000000 39 H 3.179123 4.710619 2.360123 0.000000 40 H 4.877535 6.099869 6.020188 4.954117 0.000000 41 H 4.511311 6.280455 4.717572 2.504874 4.302587 42 H 6.166525 7.005978 4.472625 5.156732 4.292936 43 H 6.850611 5.677138 6.556942 8.257620 9.398490 44 H 7.098918 8.245525 3.621199 4.415225 6.845629 45 H 7.964815 6.712024 7.404772 9.206199 11.214746 46 H 5.530175 5.019169 4.200813 5.812679 9.386365 47 H 9.701091 8.528896 8.743258 10.608933 13.291440 48 H 7.839715 7.284422 6.282333 7.860653 11.809995 41 42 43 44 45 41 H 0.000000 42 H 5.934346 0.000000 43 H 10.438301 7.652306 0.000000 44 H 5.425679 4.170096 9.256078 0.000000 45 H 11.576725 9.396503 2.283674 10.200457 0.000000 46 H 8.292918 7.905870 4.772986 7.294762 4.298459 47 H 13.078211 11.287643 4.716282 11.362533 2.461323 48 H 10.298534 10.104439 6.327909 8.864553 4.964071 46 47 48 46 H 0.000000 47 H 4.962588 0.000000 48 H 2.486724 4.307151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828583 0.0631528 0.0603050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3110.2113246578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3110.1572091035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.008860 -0.008091 -0.010448 Rot= 0.999999 0.000889 0.000154 -0.000553 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1507 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1342 248. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26083321 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000119594 -0.000076015 -0.000344105 2 9 -0.000247598 0.000772572 -0.000406488 3 9 -0.000723165 -0.000118440 -0.000196828 4 8 0.000698632 -0.001087113 -0.000308679 5 7 -0.000249868 0.000775669 -0.000431929 6 7 0.000754051 0.000334187 -0.000488577 7 7 0.000220988 -0.000457525 -0.000460465 8 7 -0.001156416 0.001266251 0.000131106 9 7 0.000142852 0.000021245 -0.000035547 10 6 -0.000267514 -0.000882901 0.000082744 11 6 -0.000063481 0.000185578 0.000243013 12 6 0.000503981 -0.000615210 -0.000408454 13 6 -0.000173166 0.000421080 -0.000186465 14 6 0.000242532 0.000330106 0.000176592 15 6 -0.000401705 0.000212810 0.000575618 16 6 0.000298197 -0.000102830 0.001075269 17 6 0.000262092 0.000459328 0.000589447 18 6 -0.000171161 -0.000375185 -0.000452618 19 6 -0.000461029 -0.000040251 -0.000313623 20 6 -0.000506736 0.000020409 -0.000091740 21 6 0.000618399 -0.000197531 -0.001316497 22 6 -0.000225654 0.000123737 0.000238705 23 6 0.001174173 0.000213329 0.000386877 24 6 -0.000353668 0.000110329 -0.000257249 25 6 -0.000327413 -0.001097390 0.001739554 26 6 -0.000097909 -0.000025253 0.000015918 27 6 -0.000153902 -0.000366342 0.000790767 28 6 0.000220368 0.000136981 -0.000269591 29 6 0.000279222 0.000154241 -0.000252927 30 6 -0.000021366 -0.000101193 0.000305689 31 6 -0.000106109 0.000006163 -0.000080687 32 1 0.000465197 -0.000058381 -0.000383344 33 1 0.000015877 -0.000024407 0.000175880 34 1 -0.000513714 -0.000313145 0.000231723 35 1 0.000086392 -0.000012720 -0.000267357 36 1 0.000095419 -0.000044085 0.000015963 37 1 0.000093982 -0.000019110 -0.000048170 38 1 0.000479929 0.000648626 0.000437227 39 1 -0.000385347 -0.000386440 -0.000325685 40 1 0.000066864 -0.000036687 -0.000007006 41 1 0.000113394 -0.000002343 0.000051344 42 1 -0.000060495 0.000329169 -0.000032680 43 1 -0.000183603 0.000021331 0.000040931 44 1 -0.000030757 -0.000118331 0.000148970 45 1 0.000061385 0.000038458 -0.000064166 46 1 -0.000046603 0.000034279 -0.000097248 47 1 -0.000059435 -0.000007768 -0.000024736 48 1 -0.000025707 -0.000049283 0.000099524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739554 RMS 0.000425860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984954 RMS 0.000388478 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.17D-05 DEPred=-2.51D-04 R= 1.67D-01 Trust test= 1.67D-01 RLast= 2.30D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00253 0.00375 0.00571 0.00747 Eigenvalues --- 0.01130 0.01193 0.01253 0.01394 0.01681 Eigenvalues --- 0.01693 0.01694 0.01743 0.01778 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02268 0.02352 0.02394 Eigenvalues --- 0.02488 0.02541 0.02562 0.03860 0.04593 Eigenvalues --- 0.04807 0.05050 0.05430 0.05631 0.05684 Eigenvalues --- 0.05773 0.06335 0.06917 0.09121 0.12534 Eigenvalues --- 0.14481 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16815 Eigenvalues --- 0.16840 0.17841 0.18148 0.21831 0.21987 Eigenvalues --- 0.22347 0.22522 0.23314 0.23626 0.23854 Eigenvalues --- 0.23903 0.24018 0.24568 0.24660 0.24733 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26638 0.27260 0.28073 0.29287 Eigenvalues --- 0.29463 0.29659 0.32237 0.33106 0.34106 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34996 Eigenvalues --- 0.35266 0.35338 0.35347 0.35373 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35904 Eigenvalues --- 0.36046 0.39141 0.40932 0.41510 0.42275 Eigenvalues --- 0.42734 0.42965 0.43925 0.45232 0.45322 Eigenvalues --- 0.46545 0.46666 0.47052 0.47409 0.47499 Eigenvalues --- 0.47608 0.47869 0.48048 0.49048 0.51905 Eigenvalues --- 0.52132 0.53054 0.55244 0.56251 0.58266 Eigenvalues --- 0.60823 0.65240 1.25752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.59790742D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40322 0.59678 Iteration 1 RMS(Cart)= 0.05012392 RMS(Int)= 0.00064520 Iteration 2 RMS(Cart)= 0.00114506 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30857 -0.00039 0.00160 -0.00334 -0.00174 3.30683 R2 3.23804 -0.00034 0.00177 -0.00353 -0.00176 3.23628 R3 2.56020 -0.00059 0.00186 -0.00369 -0.00183 2.55836 R4 2.53467 0.00076 -0.00228 0.00451 0.00223 2.53690 R5 2.66070 0.00036 -0.00290 0.00528 0.00237 2.66307 R6 1.84499 0.00049 0.00004 0.00043 0.00047 1.84547 R7 2.55366 -0.00079 -0.00148 0.00172 0.00024 2.55391 R8 2.72784 0.00097 -0.00059 0.00232 0.00173 2.72957 R9 2.53484 0.00022 0.00220 -0.00344 -0.00124 2.53360 R10 2.45008 0.00056 -0.00202 0.00383 0.00181 2.45189 R11 2.60028 -0.00032 -0.00174 0.00257 0.00083 2.60111 R12 2.50093 0.00039 0.00078 -0.00096 -0.00018 2.50075 R13 2.50091 -0.00019 -0.00333 0.00538 0.00205 2.50297 R14 2.55836 -0.00055 -0.00172 0.00230 0.00058 2.55894 R15 2.19848 0.00014 -0.00065 0.00115 0.00050 2.19898 R16 2.94452 -0.00039 -0.00114 0.00114 -0.00000 2.94452 R17 2.92926 -0.00055 -0.00088 0.00040 -0.00047 2.92879 R18 2.89481 0.00026 -0.00023 0.00086 0.00062 2.89544 R19 2.89125 -0.00005 -0.00050 0.00074 0.00024 2.89149 R20 2.83976 -0.00033 -0.00116 0.00139 0.00022 2.83999 R21 2.06937 -0.00053 0.00091 -0.00235 -0.00144 2.06793 R22 2.06454 0.00003 0.00037 -0.00056 -0.00019 2.06435 R23 2.05712 0.00050 0.00066 -0.00032 0.00033 2.05745 R24 2.63567 0.00030 -0.00048 0.00117 0.00070 2.63637 R25 2.63864 -0.00001 -0.00079 0.00133 0.00054 2.63918 R26 2.06137 0.00024 -0.00002 0.00039 0.00038 2.06175 R27 2.06584 -0.00009 0.00014 -0.00037 -0.00023 2.06561 R28 2.06554 0.00003 0.00019 -0.00026 -0.00007 2.06547 R29 2.61822 0.00019 -0.00017 0.00050 0.00033 2.61855 R30 2.62969 0.00017 -0.00032 0.00073 0.00041 2.63010 R31 2.04929 -0.00016 0.00015 -0.00049 -0.00034 2.04895 R32 2.59457 0.00027 0.00011 0.00009 0.00020 2.59477 R33 2.77412 -0.00022 -0.00040 0.00035 -0.00005 2.77406 R34 2.62511 -0.00031 -0.00006 -0.00027 -0.00033 2.62477 R35 2.04830 -0.00004 -0.00022 0.00030 0.00009 2.04839 R36 2.62353 -0.00023 -0.00020 0.00004 -0.00016 2.62337 R37 2.04988 -0.00008 -0.00023 0.00025 0.00003 2.04991 R38 2.04261 -0.00013 -0.00000 -0.00020 -0.00020 2.04241 R39 2.04335 -0.00008 -0.00039 0.00052 0.00013 2.04348 R40 2.65184 0.00011 -0.00133 0.00235 0.00101 2.65286 R41 2.65351 -0.00055 -0.00174 0.00225 0.00050 2.65401 R42 2.04341 -0.00019 -0.00043 0.00044 0.00001 2.04341 R43 2.61834 0.00022 0.00027 -0.00019 0.00008 2.61842 R44 2.05121 -0.00007 0.00058 -0.00107 -0.00049 2.05071 R45 2.61905 0.00029 0.00051 -0.00053 -0.00002 2.61903 R46 2.04968 0.00009 0.00064 -0.00094 -0.00029 2.04939 R47 2.65229 -0.00025 -0.00134 0.00195 0.00060 2.65290 R48 2.05100 -0.00006 0.00008 -0.00023 -0.00015 2.05085 R49 2.65025 -0.00006 -0.00089 0.00141 0.00052 2.65077 R50 2.05133 -0.00011 -0.00001 -0.00015 -0.00016 2.05117 R51 2.69966 0.00009 0.00140 -0.00222 -0.00082 2.69883 A1 1.56147 -0.00004 -0.00175 0.00279 0.00103 1.56251 A2 1.86268 -0.00001 0.00010 -0.00019 -0.00010 1.86258 A3 2.09005 0.00068 -0.00042 0.00209 0.00168 2.09173 A4 1.91243 -0.00025 -0.00114 0.00123 0.00009 1.91252 A5 2.26852 -0.00044 0.00111 -0.00289 -0.00179 2.26673 A6 1.95705 -0.00039 0.00086 -0.00219 -0.00133 1.95572 A7 1.79306 -0.00070 -0.00281 0.00309 0.00028 1.79334 A8 1.79454 -0.00148 -0.00391 0.00307 -0.00083 1.79371 A9 1.88374 -0.00143 -0.00316 0.00110 -0.00207 1.88168 A10 1.90094 0.00073 -0.00070 0.00240 0.00171 1.90265 A11 1.93357 0.00089 0.00248 0.00092 0.00340 1.93696 A12 1.92179 0.00043 0.00069 -0.00142 -0.00071 1.92108 A13 1.90412 0.00139 0.00072 0.00402 0.00473 1.90885 A14 1.91941 -0.00198 -0.00008 -0.00690 -0.00697 1.91244 A15 1.94099 0.00011 -0.00224 0.00370 0.00147 1.94246 A16 1.94700 -0.00023 -0.00269 0.00284 0.00016 1.94716 A17 1.85529 0.00019 0.00142 -0.00010 0.00131 1.85660 A18 1.92677 -0.00009 -0.00162 0.00134 -0.00027 1.92650 A19 1.90734 0.00005 0.00416 -0.00553 -0.00137 1.90597 A20 1.88388 -0.00002 0.00136 -0.00274 -0.00139 1.88250 A21 1.91792 -0.00006 0.00085 -0.00176 -0.00092 1.91700 A22 1.90013 0.00035 0.00214 -0.00024 0.00190 1.90203 A23 1.88522 -0.00029 -0.00024 -0.00283 -0.00307 1.88214 A24 1.89699 0.00010 -0.00257 0.00618 0.00361 1.90060 A25 1.95648 -0.00015 -0.00103 -0.00051 -0.00154 1.95495 A26 1.90640 0.00006 0.00096 -0.00091 0.00006 1.90646 A27 2.14445 -0.00104 0.00118 -0.00427 -0.00310 2.14135 A28 2.10432 0.00114 -0.00102 0.00408 0.00304 2.10736 A29 2.03440 -0.00010 -0.00016 0.00014 -0.00003 2.03437 A30 1.92098 0.00019 -0.00369 0.00679 0.00309 1.92407 A31 1.92877 0.00004 0.00019 -0.00016 0.00003 1.92880 A32 1.92290 0.00001 0.00107 -0.00176 -0.00069 1.92221 A33 1.89923 -0.00011 0.00100 -0.00199 -0.00099 1.89824 A34 1.89722 -0.00011 0.00041 -0.00111 -0.00069 1.89653 A35 1.89411 -0.00003 0.00108 -0.00191 -0.00083 1.89328 A36 1.98279 0.00025 0.00076 -0.00068 0.00008 1.98287 A37 2.12187 -0.00039 0.00051 -0.00171 -0.00120 2.12066 A38 2.17845 0.00014 -0.00135 0.00253 0.00118 2.17963 A39 2.08155 -0.00006 0.00030 -0.00067 -0.00038 2.08117 A40 2.04573 0.00006 -0.00032 0.00060 0.00027 2.04600 A41 2.15590 0.00000 0.00001 0.00006 0.00006 2.15597 A42 2.13201 -0.00004 -0.00016 0.00021 0.00005 2.13206 A43 2.05486 0.00052 -0.00240 0.00570 0.00330 2.05816 A44 2.09631 -0.00048 0.00255 -0.00592 -0.00337 2.09295 A45 2.00168 0.00013 -0.00054 0.00114 0.00061 2.00228 A46 2.07487 -0.00024 -0.00263 0.00386 0.00123 2.07610 A47 2.20656 0.00011 0.00313 -0.00497 -0.00185 2.20471 A48 2.04893 -0.00006 0.00075 -0.00142 -0.00067 2.04826 A49 2.11181 -0.00001 0.00048 -0.00087 -0.00039 2.11142 A50 2.12245 0.00008 -0.00124 0.00229 0.00105 2.12350 A51 2.06695 0.00004 0.00109 -0.00178 -0.00070 2.06626 A52 2.12323 -0.00012 0.00074 -0.00157 -0.00083 2.12240 A53 2.09300 0.00008 -0.00183 0.00336 0.00153 2.09452 A54 1.92455 0.00104 0.00319 -0.00290 0.00029 1.92484 A55 2.14081 -0.00024 -0.00063 0.00076 0.00012 2.14093 A56 2.21781 -0.00080 -0.00256 0.00211 -0.00045 2.21736 A57 1.92178 0.00005 0.00066 -0.00106 -0.00040 1.92138 A58 2.11055 -0.00018 0.00057 -0.00148 -0.00092 2.10963 A59 2.25076 0.00014 -0.00122 0.00257 0.00135 2.25210 A60 2.06939 -0.00008 0.00048 -0.00094 -0.00046 2.06893 A61 2.08563 -0.00009 0.00104 -0.00188 -0.00084 2.08480 A62 2.12816 0.00017 -0.00152 0.00282 0.00129 2.12946 A63 2.12370 0.00033 0.00271 -0.00379 -0.00108 2.12262 A64 2.08264 -0.00021 -0.00254 0.00381 0.00127 2.08390 A65 2.07684 -0.00013 -0.00017 -0.00001 -0.00018 2.07666 A66 2.00003 0.00138 0.00459 -0.00447 0.00012 2.00015 A67 2.12419 -0.00065 -0.00168 0.00134 -0.00034 2.12385 A68 2.15894 -0.00073 -0.00291 0.00314 0.00023 2.15916 A69 2.10757 0.00006 0.00025 -0.00025 -0.00001 2.10756 A70 2.09901 0.00003 -0.00104 0.00187 0.00083 2.09984 A71 2.07653 -0.00010 0.00078 -0.00159 -0.00081 2.07572 A72 2.10752 0.00013 -0.00104 0.00201 0.00097 2.10848 A73 2.07286 0.00000 -0.00252 0.00429 0.00177 2.07463 A74 2.10280 -0.00013 0.00357 -0.00631 -0.00274 2.10006 A75 2.08936 0.00000 0.00121 -0.00199 -0.00079 2.08857 A76 2.10205 -0.00002 0.00167 -0.00284 -0.00118 2.10087 A77 2.09176 0.00002 -0.00288 0.00484 0.00196 2.09372 A78 2.08919 0.00001 0.00238 -0.00396 -0.00158 2.08760 A79 2.10274 -0.00003 0.00042 -0.00078 -0.00036 2.10237 A80 2.09126 0.00002 -0.00279 0.00474 0.00195 2.09321 A81 2.09586 -0.00008 -0.00262 0.00422 0.00159 2.09746 A82 2.09265 0.00011 0.00077 -0.00106 -0.00029 2.09235 A83 2.09467 -0.00003 0.00185 -0.00315 -0.00130 2.09337 A84 3.14220 -0.00008 -0.00109 -0.00076 -0.00186 3.14035 A85 3.14069 0.00002 0.00008 0.00056 0.00065 3.14134 D1 0.00327 0.00008 0.00130 0.00088 0.00218 0.00546 D2 -3.12548 0.00001 0.00655 -0.01072 -0.00418 -3.12966 D3 -0.00136 -0.00014 -0.00239 -0.00023 -0.00262 -0.00398 D4 3.12684 -0.00005 -0.00184 0.00131 -0.00054 3.12630 D5 -2.85470 0.00086 0.01542 -0.00778 0.00764 -2.84706 D6 -0.76848 0.00097 0.01404 -0.00748 0.00655 -0.76192 D7 1.34486 -0.00046 0.01505 -0.01390 0.00115 1.34601 D8 3.00150 0.00003 0.00081 0.00062 0.00144 3.00293 D9 0.01078 0.00016 0.00344 -0.00174 0.00171 0.01250 D10 -1.02562 -0.00006 0.00312 -0.00128 0.00184 -1.02377 D11 1.05013 0.00024 0.00179 0.00506 0.00685 1.05698 D12 3.11832 0.00035 0.00400 0.00224 0.00624 3.12456 D13 1.93010 -0.00016 -0.00040 0.00218 0.00178 1.93189 D14 -2.27734 0.00013 -0.00172 0.00851 0.00679 -2.27055 D15 -0.20915 0.00024 0.00049 0.00569 0.00618 -0.20297 D16 -0.01768 -0.00021 -0.00386 0.00150 -0.00235 -0.02004 D17 3.12799 0.00005 -0.00410 0.00728 0.00318 3.13117 D18 -2.98816 -0.00020 -0.00066 -0.00181 -0.00246 -2.99062 D19 0.15752 0.00006 -0.00090 0.00397 0.00307 0.16059 D20 -0.00420 -0.00000 0.00019 -0.00126 -0.00107 -0.00527 D21 3.12406 0.00007 -0.00522 0.01074 0.00552 3.12958 D22 0.00318 -0.00011 -0.00214 0.00110 -0.00104 0.00213 D23 -3.12578 -0.00003 0.00056 -0.00104 -0.00046 -3.12625 D24 -0.00066 -0.00008 -0.00212 0.00155 -0.00056 -0.00122 D25 3.13271 -0.00005 -0.00203 0.00223 0.00020 3.13291 D26 0.01599 0.00014 0.00233 -0.00047 0.00186 0.01785 D27 -3.12991 -0.00014 0.00259 -0.00658 -0.00398 -3.13389 D28 -0.00952 -0.00003 -0.00007 -0.00071 -0.00078 -0.01030 D29 3.14048 -0.00007 -0.00017 -0.00139 -0.00156 3.13893 D30 -0.95241 0.00005 0.03253 -0.02117 0.01136 -0.94104 D31 1.20703 -0.00015 0.02686 -0.01465 0.01221 1.21924 D32 -3.02676 -0.00019 0.02790 -0.01648 0.01142 -3.01534 D33 -3.02538 -0.00023 0.03486 -0.02392 0.01094 -3.01445 D34 -0.86595 -0.00043 0.02919 -0.01740 0.01179 -0.85416 D35 1.18345 -0.00046 0.03022 -0.01923 0.01099 1.19444 D36 1.14979 0.00108 0.03407 -0.01708 0.01699 1.16678 D37 -2.97396 0.00087 0.02840 -0.01056 0.01784 -2.95612 D38 -0.92456 0.00084 0.02943 -0.01239 0.01704 -0.90752 D39 1.21774 0.00096 0.01738 0.01603 0.03342 1.25115 D40 -0.85994 0.00051 0.01583 0.01364 0.02946 -0.83048 D41 -2.96893 0.00046 0.01699 0.01093 0.02793 -2.94100 D42 -3.00304 -0.00009 0.01353 0.01799 0.03151 -2.97153 D43 1.20247 -0.00054 0.01197 0.01559 0.02756 1.23003 D44 -0.90652 -0.00059 0.01314 0.01288 0.02602 -0.88050 D45 -0.90424 0.00064 0.01482 0.01769 0.03250 -0.87173 D46 -2.98191 0.00019 0.01326 0.01529 0.02855 -2.95336 D47 1.19229 0.00014 0.01443 0.01258 0.02701 1.21930 D48 -3.09063 0.00050 0.03334 0.02672 0.06006 -3.03057 D49 0.04633 0.00020 0.03362 0.01507 0.04870 0.09503 D50 1.12121 0.00085 0.03528 0.02231 0.05757 1.17879 D51 -2.02500 0.00056 0.03556 0.01066 0.04621 -1.97879 D52 -0.98825 0.00069 0.03402 0.02580 0.05981 -0.92844 D53 2.14872 0.00039 0.03429 0.01415 0.04845 2.19717 D54 1.12387 -0.00023 -0.00463 0.00095 -0.00368 1.12019 D55 -0.97431 -0.00024 -0.00362 -0.00086 -0.00447 -0.97879 D56 -3.06736 -0.00024 -0.00578 0.00276 -0.00302 -3.07038 D57 -1.04704 0.00005 0.00158 -0.00633 -0.00475 -1.05179 D58 3.13796 0.00004 0.00259 -0.00814 -0.00554 3.13242 D59 1.04491 0.00004 0.00043 -0.00452 -0.00409 1.04083 D60 -3.11645 0.00010 -0.00166 -0.00039 -0.00205 -3.11850 D61 1.06855 0.00009 -0.00065 -0.00219 -0.00284 1.06571 D62 -1.02449 0.00009 -0.00281 0.00142 -0.00138 -1.02588 D63 1.89160 0.00004 -0.00099 -0.00017 -0.00116 1.89044 D64 -1.23565 -0.00005 0.00483 -0.01309 -0.00825 -1.24391 D65 -2.22412 -0.00006 -0.00695 0.00762 0.00067 -2.22346 D66 0.93180 -0.00014 -0.00113 -0.00530 -0.00643 0.92537 D67 -0.14045 -0.00006 -0.00202 0.00002 -0.00200 -0.14246 D68 3.01548 -0.00014 0.00380 -0.01290 -0.00910 3.00638 D69 -0.00620 0.00025 0.00316 -0.00173 0.00145 -0.00475 D70 3.13105 -0.00013 0.00076 -0.00652 -0.00574 3.12531 D71 3.13984 0.00053 0.00290 0.00947 0.01236 -3.13098 D72 -0.00609 0.00016 0.00049 0.00468 0.00517 -0.00092 D73 -3.13354 0.00013 -0.00086 0.00636 0.00551 -3.12803 D74 0.01135 0.00034 0.00171 0.00764 0.00938 0.02073 D75 0.00371 -0.00016 -0.00060 -0.00459 -0.00519 -0.00148 D76 -3.13459 0.00006 0.00198 -0.00330 -0.00132 -3.13591 D77 3.14135 -0.00043 -0.00273 -0.00616 -0.00888 3.13246 D78 0.00133 -0.00034 -0.00199 -0.00506 -0.00705 -0.00572 D79 0.00401 -0.00006 -0.00037 -0.00146 -0.00183 0.00218 D80 -3.13600 0.00003 0.00037 -0.00036 0.00001 -3.13599 D81 0.00051 0.00006 0.00059 0.00136 0.00195 0.00246 D82 3.14092 0.00010 0.00039 0.00241 0.00280 -3.13947 D83 3.13873 -0.00016 -0.00207 0.00007 -0.00198 3.13676 D84 -0.00405 -0.00012 -0.00227 0.00112 -0.00113 -0.00518 D85 -0.00065 0.00017 0.00308 -0.00042 0.00266 0.00200 D86 -3.12747 0.00008 0.00246 -0.00207 0.00038 -3.12709 D87 3.12719 0.00008 0.00007 0.00198 0.00206 3.12925 D88 0.00037 -0.00001 -0.00056 0.00033 -0.00022 0.00015 D89 -2.95359 -0.00006 -0.00065 -0.00101 -0.00166 -2.95525 D90 0.19168 -0.00009 -0.00072 -0.00177 -0.00249 0.18920 D91 0.20227 0.00003 0.00246 -0.00348 -0.00103 0.20124 D92 -2.93564 0.00000 0.00239 -0.00425 -0.00186 -2.93750 D93 -3.14078 -0.00001 -0.00056 0.00091 0.00035 -3.14043 D94 0.00063 -0.00005 0.00034 -0.00209 -0.00175 -0.00112 D95 -0.00077 -0.00009 -0.00130 -0.00020 -0.00150 -0.00227 D96 3.14063 -0.00013 -0.00040 -0.00320 -0.00360 3.13703 D97 3.13861 0.00000 0.00046 -0.00089 -0.00044 3.13818 D98 -0.00279 0.00004 -0.00045 0.00213 0.00168 -0.00111 D99 -0.00182 -0.00004 0.00065 -0.00192 -0.00126 -0.00308 D100 3.13997 0.00000 -0.00025 0.00110 0.00086 3.14082 D101 -3.12914 -0.00003 0.00053 -0.00178 -0.00125 -3.13039 D102 0.02570 -0.00002 0.00208 -0.00413 -0.00204 0.02365 D103 0.00878 -0.00000 0.00060 -0.00101 -0.00041 0.00837 D104 -3.11956 0.00001 0.00215 -0.00336 -0.00121 -3.12078 D105 3.13100 0.00003 -0.00084 0.00223 0.00139 3.13239 D106 -0.00678 0.00002 -0.00157 0.00325 0.00168 -0.00509 D107 -0.00701 0.00000 -0.00091 0.00150 0.00059 -0.00643 D108 3.13840 -0.00001 -0.00165 0.00252 0.00087 3.13927 D109 -0.00449 -0.00000 0.00014 -0.00027 -0.00013 -0.00462 D110 -3.13981 0.00001 0.00064 -0.00077 -0.00013 -3.13994 D111 3.12402 -0.00001 -0.00140 0.00207 0.00067 3.12470 D112 -0.01129 0.00000 -0.00091 0.00157 0.00067 -0.01063 D113 0.00098 0.00000 0.00048 -0.00070 -0.00021 0.00077 D114 -3.13777 -0.00001 -0.00021 0.00005 -0.00016 -3.13793 D115 3.13870 0.00001 0.00122 -0.00171 -0.00050 3.13820 D116 -0.00006 -0.00000 0.00052 -0.00096 -0.00044 -0.00050 D117 -0.00167 0.00001 -0.00058 0.00108 0.00050 -0.00117 D118 -3.14113 0.00002 0.00016 0.00035 0.00051 -3.14062 D119 3.13368 -0.00001 -0.00105 0.00155 0.00050 3.13418 D120 -0.00578 0.00001 -0.00031 0.00082 0.00051 -0.00527 D121 0.00342 -0.00001 0.00026 -0.00060 -0.00033 0.00308 D122 -3.14031 -0.00003 -0.00048 0.00013 -0.00034 -3.14066 D123 -3.14100 0.00001 0.00096 -0.00135 -0.00039 -3.14139 D124 -0.00154 -0.00001 0.00022 -0.00062 -0.00040 -0.00194 Item Value Threshold Converged? Maximum Force 0.001985 0.000002 NO RMS Force 0.000388 0.000001 NO Maximum Displacement 0.278886 0.000006 NO RMS Displacement 0.050287 0.000004 NO Predicted change in Energy=-1.847901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769576 -1.642420 2.622701 2 9 0 -3.563314 -0.943511 1.763185 3 9 0 -6.953614 -0.894094 -1.471767 4 8 0 -0.764736 0.276820 -1.212456 5 7 0 -2.150541 1.982513 0.762211 6 7 0 1.560125 -1.067144 0.254500 7 7 0 -1.876201 2.704050 -0.347108 8 7 0 -3.760613 3.456951 0.632159 9 7 0 8.622947 0.936562 -1.730666 10 6 0 -1.492344 -0.211910 -0.108974 11 6 0 -0.870391 -1.579549 0.304111 12 6 0 -1.377134 0.799434 1.059761 13 6 0 -2.967696 -0.413015 -0.470261 14 6 0 -0.806042 -2.542110 -0.883563 15 6 0 0.493359 -1.405345 0.911080 16 6 0 -3.933349 -0.764596 0.473257 17 6 0 -3.413068 -0.229858 -1.781206 18 6 0 2.661909 -0.969213 1.073703 19 6 0 -5.274819 -0.932613 0.169400 20 6 0 -4.748643 -0.389116 -2.138900 21 6 0 -3.281439 2.433785 1.323430 22 6 0 2.420177 -1.245741 2.396764 23 6 0 -5.659279 -0.738783 -1.151152 24 6 0 3.949492 -0.575444 0.488886 25 6 0 -2.870601 3.576528 -0.381378 26 6 0 5.147201 -0.669689 1.215077 27 6 0 3.988550 -0.088750 -0.827950 28 6 0 6.350975 -0.280558 0.649912 29 6 0 5.186586 0.301495 -1.405210 30 6 0 6.374967 0.208491 -0.665785 31 6 0 7.613305 0.609749 -1.253284 32 1 0 -1.528335 -1.998424 1.071675 33 1 0 -0.328832 1.081587 1.181420 34 1 0 -1.748002 0.385210 1.995851 35 1 0 -0.135118 -2.151462 -1.650114 36 1 0 -1.798580 -2.677627 -1.320964 37 1 0 -0.434944 -3.517231 -0.557880 38 1 0 -0.973627 1.227820 -1.287763 39 1 0 -2.680024 0.038571 -2.533674 40 1 0 -5.991297 -1.201513 0.937076 41 1 0 -5.084460 -0.246479 -3.160466 42 1 0 -3.701593 1.999561 2.219555 43 1 0 3.105933 -1.227491 3.232680 44 1 0 -2.945147 4.322485 -1.160647 45 1 0 5.144641 -1.060830 2.227322 46 1 0 3.062483 -0.018784 -1.387972 47 1 0 7.273424 -0.357512 1.216442 48 1 0 5.209731 0.680019 -2.422239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.472267 0.000000 3 F 8.773387 4.686309 0.000000 4 O 4.554781 4.263296 6.304007 0.000000 5 N 5.012848 3.399925 6.027855 2.954515 0.000000 6 N 2.562086 5.342382 8.688712 3.059932 4.829827 7 N 5.891664 4.539206 6.323893 2.806355 1.351469 8 N 7.105523 4.547771 5.792526 4.742480 2.187056 9 N 9.342291 12.815874 15.685904 9.425093 11.107497 10 C 3.824224 2.886024 5.669925 1.409235 2.451057 11 C 2.840652 3.128142 6.374104 2.399426 3.812732 12 C 3.607464 2.883062 6.354038 2.410628 1.444427 13 C 5.004503 2.371597 4.137874 2.424821 2.815188 14 C 3.947899 4.142866 6.391759 2.838353 4.998847 15 C 1.749899 4.170848 7.835608 2.986953 4.299995 16 C 5.244825 1.353828 3.594703 3.737150 3.287630 17 C 6.235723 3.618644 3.615582 2.755696 3.599657 18 C 2.536440 6.263341 9.947028 4.303605 5.654148 19 C 6.561800 2.338701 2.348034 4.869611 4.313989 20 C 7.395563 4.115657 2.358383 4.144067 4.559738 21 C 5.891882 3.417451 5.689708 4.173369 1.340725 22 C 1.712567 6.024527 10.146780 5.048597 5.829652 23 C 7.509241 3.595601 1.342468 4.999176 4.835044 24 C 3.975358 7.628995 11.082573 5.083784 6.620291 25 C 7.036532 5.050718 6.151943 4.001678 2.089776 26 C 4.700129 8.732036 12.397549 6.460634 7.777936 27 C 4.968167 8.029648 10.990635 4.782804 6.671371 28 C 6.074420 9.998600 13.486662 7.376477 8.798288 29 C 6.285925 9.388797 12.199112 5.954494 7.833069 30 C 6.757250 10.295457 13.398373 7.160927 8.824433 31 C 8.181208 11.680262 14.645970 8.384753 10.063767 32 H 2.795142 2.394194 6.092807 3.313167 4.041134 33 H 3.271697 3.860226 7.404759 2.562870 2.075097 34 H 3.292784 2.261634 6.384308 3.357350 2.057980 35 H 4.397107 4.986209 6.935753 2.546472 5.193361 36 H 4.818669 3.953912 5.456933 3.131991 5.116679 37 H 3.883540 4.668840 7.085838 3.864202 5.910422 38 H 5.154489 4.552960 6.347963 0.976579 2.481347 39 H 6.427571 4.495296 4.501232 2.338954 3.862916 40 H 6.981771 2.577619 2.612104 5.841481 4.991994 41 H 8.346461 5.200200 2.600932 4.767452 5.381791 42 H 5.780822 2.981454 5.707429 4.834426 2.128357 43 H 2.450062 6.835123 11.110242 6.083113 6.636103 44 H 7.980788 6.054886 6.586145 4.596116 3.131174 45 H 4.431226 8.721104 12.652226 6.967217 8.039164 46 H 4.896848 7.395005 10.054621 3.842628 5.983653 47 H 6.777064 10.866334 14.488720 8.421041 9.720759 48 H 7.110564 9.854945 12.301553 6.109042 8.124704 6 7 8 9 10 6 N 0.000000 7 N 5.137332 0.000000 8 N 6.994306 2.253182 0.000000 9 N 7.605207 10.736404 12.856433 0.000000 10 C 3.190785 2.950742 4.376627 10.308637 0.000000 11 C 2.484438 4.448029 5.816127 10.029686 1.558172 12 C 3.572122 2.419898 3.595304 10.383011 1.549849 13 C 4.631882 3.304939 4.101303 11.736822 1.532199 14 C 3.011555 5.381006 6.856795 10.085861 2.549673 15 C 1.297484 4.907645 6.466529 8.863044 2.531366 16 C 5.506147 4.115382 4.228067 12.861252 2.569623 17 C 5.438548 3.609212 4.420145 12.092508 2.546735 18 C 1.376449 6.008828 7.812469 6.857874 4.385209 19 C 6.836798 5.004269 4.666395 14.151042 3.860573 20 C 6.781493 4.585752 4.842232 13.443344 3.841287 21 C 6.069585 2.199644 1.324512 12.380775 3.500335 22 C 2.315357 6.448918 7.964377 7.763535 4.759764 23 C 7.362301 5.177960 4.938554 14.391824 4.327479 24 C 2.450669 6.737408 8.702095 5.390154 5.486636 25 C 6.449757 1.323338 1.354133 11.869779 4.040551 26 C 3.734674 7.946742 9.834536 4.830969 6.785737 27 C 2.833055 6.513544 8.646007 4.831542 5.529222 28 C 4.871068 8.808425 10.780236 3.508617 7.880246 29 C 4.216519 7.534906 9.703615 3.509674 6.822897 30 C 5.065261 8.626190 10.722273 2.591809 7.898188 31 C 6.459595 9.760020 11.875499 1.163648 9.213980 32 H 3.327709 4.924146 5.910783 10.932328 2.141695 33 H 3.007388 2.713510 4.209652 9.414650 2.166105 34 H 4.010654 3.298925 3.917378 11.033926 2.202772 35 H 2.770768 5.320263 7.057427 9.286877 2.824719 36 H 4.044335 5.469632 6.730328 11.038045 2.764500 37 H 3.262390 6.389521 7.817639 10.161550 3.499250 38 H 3.750378 1.969449 4.052458 9.611203 1.931692 39 H 5.193784 3.540054 4.782833 11.366985 2.711548 40 H 7.583399 5.816921 5.173994 15.008808 4.723781 41 H 7.515717 5.187825 5.463695 13.832459 4.713395 42 H 6.399360 3.227401 2.155759 12.985704 3.897876 43 H 3.359284 7.286533 8.709544 7.730161 5.774272 44 H 7.165768 2.103288 2.151345 12.066905 4.876207 45 H 4.091554 8.372230 10.112291 5.635056 7.087208 46 H 2.460458 5.734791 7.919362 5.652334 4.734933 47 H 5.837010 9.774124 11.689375 3.490170 8.866602 48 H 4.851508 7.655933 9.874602 3.492009 7.145946 11 12 13 14 15 11 C 0.000000 12 C 2.547029 0.000000 13 C 2.521734 2.518112 0.000000 14 C 1.530109 3.907502 3.062125 0.000000 15 C 1.502855 2.895152 3.856388 2.490266 0.000000 16 C 3.174031 3.053590 1.395107 3.844550 4.494218 17 C 3.554634 3.643564 1.396596 3.598452 4.887776 18 C 3.666324 4.409328 5.863927 4.281540 2.217942 19 C 4.453725 4.357141 2.449891 4.865098 5.834848 20 C 4.735639 4.796995 2.440635 4.664264 6.149284 21 C 4.791556 2.523292 3.379354 5.979794 5.399820 22 C 3.913880 4.515516 6.159743 4.780126 2.438310 23 C 5.075246 5.058756 2.795417 5.184352 6.523195 24 C 4.926829 5.530744 6.985258 5.326021 3.579362 25 C 5.572778 3.466925 3.991713 6.477061 6.148636 26 C 6.153789 6.689498 8.292032 6.584175 4.721424 27 C 5.207049 5.756986 6.972980 5.386111 4.119952 28 C 7.345412 7.813964 9.386690 7.660878 5.970344 29 C 6.568644 7.028972 8.238748 6.653556 5.504987 30 C 7.525490 7.963780 9.365354 7.692863 6.299546 31 C 8.898967 9.285158 10.659116 8.997573 7.709650 32 H 1.094304 2.801966 2.638721 2.154126 2.113003 33 H 2.853875 1.092405 3.453330 4.197983 2.633232 34 H 2.737237 1.088756 2.864703 4.212780 3.067005 35 H 2.164880 4.194498 3.526719 1.091030 2.740692 36 H 2.169834 4.235024 2.686819 1.093076 3.442922 37 H 2.165006 4.705112 4.007326 1.092997 2.734895 38 H 3.228938 2.420165 2.708682 3.795238 3.731021 39 H 3.734449 3.897333 2.131750 3.590904 4.901182 40 H 5.173705 5.030838 3.427023 5.656747 6.487911 41 H 5.615937 5.713887 3.427189 5.362748 7.002323 42 H 4.949208 2.861562 3.687037 6.216135 5.559058 43 H 4.950921 5.378466 7.159896 5.828828 3.499571 44 H 6.425273 4.449805 4.785614 7.195499 6.994527 45 H 6.336278 6.881666 8.573600 6.876221 4.846194 46 H 4.557042 5.135278 6.112337 4.646191 3.715991 47 H 8.285375 8.728988 10.379238 8.629036 6.867348 48 H 7.036087 7.451535 8.477927 6.995654 6.140352 16 17 18 19 20 16 C 0.000000 17 C 2.374710 0.000000 18 C 6.625695 6.752962 0.000000 19 C 1.385677 2.786548 7.988164 0.000000 20 C 2.762075 1.391787 8.097754 2.429095 0.000000 21 C 3.373044 4.092809 6.853185 4.078969 4.702042 22 C 6.655725 7.246668 1.373095 8.016992 8.526314 23 C 2.370275 2.387769 8.616569 1.388970 1.388226 24 C 7.885126 7.712330 1.467970 9.236751 9.088318 25 C 4.550296 4.091743 7.306824 5.139647 4.726760 26 C 9.111295 9.080163 2.507264 10.477646 10.452541 27 C 8.056451 7.464085 2.480217 9.355043 8.840099 28 C 10.297224 10.062278 3.776645 11.653976 11.445120 29 C 9.372215 8.624254 3.759482 10.650982 9.986192 30 C 10.416607 9.861133 4.266099 11.735296 11.236633 31 C 11.755637 11.070887 5.694235 13.057820 12.433818 32 H 2.768488 3.849542 4.314792 3.998274 4.823696 33 H 4.111257 4.473204 3.627935 5.435437 5.720335 34 H 2.901049 4.173358 4.704481 4.184617 5.167165 35 H 4.567128 3.801934 4.079248 5.586837 4.962800 36 H 3.381739 2.968160 5.343134 4.165394 3.822195 37 H 4.569363 4.601366 4.329545 5.534761 5.558122 38 H 3.978803 2.884299 4.860102 5.029021 4.194004 39 H 3.355226 1.084258 6.524189 3.870758 2.148941 40 H 2.154338 3.870457 8.657402 1.083962 3.415524 41 H 3.846745 2.167068 8.857583 3.405146 1.084765 42 H 3.277779 4.589079 7.114827 3.908430 5.079196 43 H 7.574971 8.284425 2.219245 8.927914 9.552545 44 H 5.433653 4.618210 8.027046 5.900208 5.138946 45 H 9.250643 9.486474 2.739194 10.621517 10.834766 46 H 7.277505 6.490912 2.669011 8.530598 7.855872 47 H 11.238764 11.099698 4.654097 12.604977 12.481563 48 H 9.698801 8.694335 4.629576 10.919843 10.019608 21 22 23 24 25 21 C 0.000000 22 C 6.870180 0.000000 23 C 4.673636 8.838683 0.000000 24 C 7.876438 2.535370 9.749097 0.000000 25 C 2.093088 7.678846 5.195304 8.031805 0.000000 26 C 8.982497 3.027355 11.062722 1.403831 9.212174 27 C 7.990267 3.767918 9.675103 1.404441 7.789842 28 C 10.030188 4.408429 12.153189 2.424873 10.048787 29 C 9.148748 4.949946 10.898602 2.426319 8.757416 30 C 10.107180 5.209065 12.081225 2.798347 9.844038 31 C 11.342928 6.613189 13.341307 4.226507 10.930429 32 H 4.772968 4.232392 4.857196 5.689561 5.915498 33 H 3.250615 3.801389 6.096581 4.639979 3.889429 34 H 2.645796 4.493824 5.144422 5.971201 4.134725 35 H 6.306012 4.871046 5.723721 4.872699 6.473208 36 H 5.942914 5.802560 4.323535 6.382402 6.414554 37 H 6.859770 4.694816 5.946883 5.382667 7.502332 38 H 3.687639 5.586783 5.083456 5.535823 3.152217 39 H 4.579957 7.209072 3.375146 7.311864 4.145580 40 H 4.550603 8.537302 2.164498 9.970562 5.857195 41 H 5.526303 9.391533 2.147119 9.748758 5.219184 42 H 1.080796 6.931050 4.763689 8.256208 3.153129 43 H 7.605833 1.081365 9.812531 2.943666 8.476967 44 H 3.138617 8.511581 5.743086 8.616653 1.081328 45 H 9.166688 2.735984 11.324420 2.164749 9.620525 46 H 7.322031 4.030162 8.754634 2.149244 7.010063 47 H 10.918238 5.073078 13.153162 3.409598 10.996860 48 H 9.444877 5.891769 11.034675 3.411603 8.823075 26 27 28 29 30 26 C 0.000000 27 C 2.419488 0.000000 28 C 1.385607 2.793191 0.000000 29 C 2.794755 1.385933 2.432717 0.000000 30 C 2.411690 2.410319 1.403852 1.402730 0.000000 31 C 3.716374 3.715866 2.451179 2.450932 1.428161 32 H 6.808001 6.139337 8.075424 7.517629 8.387576 33 H 5.749350 4.903779 6.837964 6.141582 7.008237 34 H 7.018992 6.411437 8.237004 7.724166 8.549747 35 H 6.189335 4.683522 7.131606 5.864939 6.994248 36 H 7.662062 6.358948 8.720409 7.594393 8.692860 37 H 6.512466 5.603099 7.614690 6.848521 7.763217 38 H 6.879627 5.154414 7.725256 6.230577 7.444980 39 H 8.707480 6.884445 9.581023 7.951485 9.247202 40 H 11.154651 10.195632 12.379915 11.519132 12.549174 41 H 11.136039 9.369366 12.053601 10.434346 11.736648 42 H 9.297044 8.531509 10.426737 9.747927 10.633447 43 H 2.923806 4.308650 4.254136 5.308196 5.286460 44 H 9.800610 8.224709 10.530148 9.074869 10.199724 45 H 1.085190 3.408250 2.133609 3.879817 3.390419 46 H 3.397880 1.084491 3.877586 2.148183 3.397905 47 H 2.149019 3.878423 1.085261 3.415003 2.161102 48 H 3.880166 2.150359 3.415150 1.085432 2.159918 31 32 33 34 35 31 C 0.000000 32 H 9.786603 0.000000 33 H 8.320334 3.307161 0.000000 34 H 9.911679 2.565943 1.778281 0.000000 35 H 8.235280 3.061472 4.302060 4.725375 0.000000 36 H 9.969705 2.501814 4.749082 4.514953 1.775470 37 H 9.071376 2.481477 4.917880 4.845070 1.774315 38 H 8.609216 4.035256 2.556171 3.477322 3.500563 39 H 10.388372 4.298171 4.518618 4.637393 3.471810 40 H 13.898329 4.535549 6.110299 4.652337 6.472309 41 H 12.868711 5.798823 6.575084 6.174025 5.514173 42 H 11.917177 4.693033 3.646357 2.544148 6.702617 43 H 6.619345 5.171143 4.619212 5.262247 5.932944 44 H 11.192583 6.851606 4.778473 5.186402 7.074449 45 H 4.582549 6.836901 5.970156 7.046498 6.640771 46 H 4.595996 5.571755 4.394725 5.895273 3.852491 47 H 2.674071 8.954581 7.737346 9.085442 8.143826 48 H 2.673680 8.048790 6.619916 8.247211 6.097613 36 37 38 39 40 36 H 0.000000 37 H 1.773903 0.000000 38 H 3.991763 4.830984 0.000000 39 H 3.102474 4.646275 2.424541 0.000000 40 H 4.985633 6.202459 6.002381 4.954638 0.000000 41 H 4.482328 6.252141 4.751791 2.501087 4.303985 42 H 6.167077 6.987141 4.509841 5.242354 4.139368 43 H 6.847833 5.670014 6.565498 8.266260 9.382433 44 H 7.095202 8.253822 3.671512 4.506374 6.647859 45 H 7.963208 6.702464 7.418014 9.225028 11.211317 46 H 5.541107 5.015992 4.225428 5.855963 9.422082 47 H 9.701681 8.517686 8.763456 10.643842 13.294480 48 H 7.848759 7.277025 6.310391 7.916572 11.844331 41 42 43 44 45 41 H 0.000000 42 H 5.991798 0.000000 43 H 10.436342 7.601493 0.000000 44 H 5.426911 4.170606 9.312311 0.000000 45 H 11.589906 9.360657 2.279222 10.290922 0.000000 46 H 8.340639 7.927212 4.776326 7.415518 4.300185 47 H 13.110566 11.270006 4.710633 11.487912 2.459320 48 H 10.362131 10.134059 6.327928 9.020045 4.965199 46 47 48 46 H 0.000000 47 H 4.962835 0.000000 48 H 2.483688 4.309907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2881467 0.0626820 0.0600946 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4817013193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.4272980994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.003810 0.008571 0.004624 Rot= 1.000000 -0.000228 -0.000100 0.000582 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2520 2081. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 84. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26090055 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000300037 -0.000007617 0.000050333 2 9 -0.000288770 -0.000576149 0.000215429 3 9 0.000060473 -0.000051450 0.000054157 4 8 -0.000147435 0.000149276 0.000051997 5 7 0.000586941 0.001025353 -0.000666231 6 7 0.000316841 0.000228312 0.000171525 7 7 0.001055878 -0.001170997 -0.000486461 8 7 -0.000801958 0.000248284 0.000489726 9 7 -0.000405473 -0.000100987 0.000142660 10 6 -0.000179185 -0.000143290 0.000352393 11 6 -0.000033298 0.000524711 -0.000640935 12 6 0.000415631 0.000296094 0.000019419 13 6 0.000045913 0.000183418 -0.000660939 14 6 0.000101411 0.000239788 0.000095525 15 6 0.000457028 0.000045048 0.000071007 16 6 -0.000007730 -0.000122193 -0.000345257 17 6 0.000381432 -0.000346118 0.000486303 18 6 -0.000263960 -0.000037691 -0.000599876 19 6 -0.000145203 -0.000002941 -0.000225763 20 6 -0.000192929 -0.000111214 0.000221528 21 6 -0.000003470 0.001278347 -0.001196308 22 6 -0.000104339 -0.000043864 0.000122970 23 6 0.000031826 0.000129152 -0.000027376 24 6 -0.000032649 0.000112651 -0.000343849 25 6 -0.000181846 -0.001415798 0.001922550 26 6 -0.000283850 0.000167028 -0.000441409 27 6 -0.000281371 -0.000367260 0.000806961 28 6 -0.000264435 0.000159295 -0.000521501 29 6 0.000362646 -0.000111196 0.000537070 30 6 -0.000017300 -0.000032048 0.000146012 31 6 0.000854543 0.000187373 -0.000280787 32 1 -0.000526382 -0.000071072 0.000325614 33 1 0.000126609 -0.000074873 -0.000092954 34 1 0.000276927 0.000150254 -0.000112019 35 1 0.000047859 0.000117723 0.000063635 36 1 -0.000086513 0.000034137 0.000010866 37 1 0.000100631 -0.000055871 -0.000020628 38 1 -0.000437674 -0.000476214 0.000231894 39 1 0.000227844 0.000094059 0.000059793 40 1 0.000030027 0.000038323 -0.000087767 41 1 0.000004530 0.000001845 0.000137093 42 1 -0.000193168 0.000061984 -0.000158211 43 1 -0.000151732 0.000049082 -0.000084134 44 1 -0.000046735 -0.000071977 0.000187732 45 1 -0.000028706 -0.000078607 0.000055714 46 1 -0.000288560 -0.000095805 0.000051782 47 1 0.000076001 0.000069773 -0.000186298 48 1 0.000133717 -0.000026077 0.000097013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922550 RMS 0.000398720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596470 RMS 0.000385644 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= -6.73D-05 DEPred=-1.85D-04 R= 3.64D-01 Trust test= 3.64D-01 RLast= 1.69D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00266 0.00374 0.00665 0.00741 Eigenvalues --- 0.01105 0.01191 0.01261 0.01435 0.01684 Eigenvalues --- 0.01694 0.01698 0.01736 0.01780 0.01796 Eigenvalues --- 0.01983 0.02052 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02360 0.02427 Eigenvalues --- 0.02499 0.02557 0.02564 0.03909 0.04683 Eigenvalues --- 0.04805 0.05409 0.05430 0.05642 0.05682 Eigenvalues --- 0.05856 0.06360 0.07021 0.09058 0.12509 Eigenvalues --- 0.13692 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16172 0.16776 Eigenvalues --- 0.16864 0.18121 0.20001 0.21508 0.22001 Eigenvalues --- 0.22266 0.22549 0.23333 0.23629 0.23857 Eigenvalues --- 0.23926 0.24453 0.24637 0.24698 0.24815 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26531 0.26956 0.28094 0.29233 0.29350 Eigenvalues --- 0.29459 0.31047 0.32358 0.32886 0.34358 Eigenvalues --- 0.34437 0.34457 0.34494 0.34720 0.35124 Eigenvalues --- 0.35260 0.35336 0.35346 0.35399 0.35457 Eigenvalues --- 0.35500 0.35561 0.35878 0.35882 0.35930 Eigenvalues --- 0.36108 0.39082 0.40986 0.41514 0.42194 Eigenvalues --- 0.42493 0.42929 0.43885 0.45245 0.45629 Eigenvalues --- 0.46547 0.46881 0.47246 0.47347 0.47434 Eigenvalues --- 0.47646 0.47870 0.48187 0.49593 0.51814 Eigenvalues --- 0.52253 0.52710 0.55418 0.55997 0.59591 Eigenvalues --- 0.61266 0.64966 1.25733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.58214233D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32079 0.35241 0.32681 Iteration 1 RMS(Cart)= 0.02714291 RMS(Int)= 0.00011666 Iteration 2 RMS(Cart)= 0.00025478 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30683 -0.00016 0.00206 -0.00263 -0.00058 3.30625 R2 3.23628 0.00006 0.00216 -0.00236 -0.00020 3.23609 R3 2.55836 0.00020 0.00226 -0.00242 -0.00016 2.55821 R4 2.53690 -0.00007 -0.00276 0.00310 0.00034 2.53724 R5 2.66307 -0.00064 -0.00320 0.00291 -0.00029 2.66278 R6 1.84547 -0.00039 -0.00030 0.00011 -0.00019 1.84528 R7 2.55391 -0.00135 -0.00098 -0.00023 -0.00121 2.55269 R8 2.72957 -0.00027 -0.00150 0.00165 0.00015 2.72972 R9 2.53360 0.00054 0.00205 -0.00169 0.00036 2.53396 R10 2.45189 -0.00026 -0.00233 0.00244 0.00010 2.45199 R11 2.60111 -0.00077 -0.00152 0.00082 -0.00069 2.60042 R12 2.50075 0.00032 0.00055 -0.00026 0.00029 2.50103 R13 2.50297 -0.00131 -0.00322 0.00243 -0.00079 2.50217 R14 2.55894 -0.00041 -0.00134 0.00092 -0.00041 2.55853 R15 2.19898 -0.00044 -0.00069 0.00060 -0.00009 2.19889 R16 2.94452 -0.00113 -0.00062 -0.00144 -0.00206 2.94246 R17 2.92879 0.00022 -0.00016 0.00026 0.00010 2.92889 R18 2.89544 -0.00000 -0.00055 0.00071 0.00016 2.89560 R19 2.89149 -0.00032 -0.00044 -0.00006 -0.00049 2.89100 R20 2.83999 -0.00026 -0.00079 0.00034 -0.00045 2.83953 R21 2.06793 0.00057 0.00148 -0.00104 0.00044 2.06837 R22 2.06435 0.00009 0.00033 -0.00022 0.00011 2.06446 R23 2.05745 -0.00025 0.00013 -0.00027 -0.00014 2.05732 R24 2.63637 0.00043 -0.00073 0.00133 0.00059 2.63696 R25 2.63918 -0.00072 -0.00080 0.00015 -0.00065 2.63853 R26 2.06175 0.00003 -0.00026 0.00041 0.00015 2.06190 R27 2.06561 0.00007 0.00023 -0.00019 0.00004 2.06565 R28 2.06547 0.00008 0.00015 -0.00005 0.00011 2.06557 R29 2.61855 0.00012 -0.00032 0.00054 0.00022 2.61877 R30 2.63010 0.00006 -0.00045 0.00058 0.00013 2.63022 R31 2.04895 0.00014 0.00031 -0.00022 0.00009 2.04904 R32 2.59477 0.00026 -0.00008 0.00040 0.00032 2.59510 R33 2.77406 -0.00022 -0.00018 -0.00017 -0.00035 2.77371 R34 2.62477 -0.00035 0.00019 -0.00064 -0.00045 2.62432 R35 2.04839 -0.00009 -0.00018 0.00006 -0.00012 2.04827 R36 2.62337 -0.00036 -0.00000 -0.00044 -0.00043 2.62293 R37 2.04991 -0.00013 -0.00014 -0.00005 -0.00019 2.04972 R38 2.04241 -0.00008 0.00013 -0.00030 -0.00017 2.04224 R39 2.04348 -0.00016 -0.00030 0.00009 -0.00021 2.04327 R40 2.65286 -0.00031 -0.00142 0.00124 -0.00018 2.65268 R41 2.65401 -0.00097 -0.00130 0.00023 -0.00106 2.65295 R42 2.04341 -0.00018 -0.00024 -0.00004 -0.00028 2.04313 R43 2.61842 0.00026 0.00009 0.00021 0.00031 2.61872 R44 2.05071 0.00008 0.00065 -0.00062 0.00003 2.05074 R45 2.61903 0.00044 0.00029 0.00019 0.00048 2.61952 R46 2.04939 0.00021 0.00055 -0.00028 0.00027 2.04966 R47 2.65290 -0.00063 -0.00115 0.00052 -0.00063 2.65227 R48 2.05085 -0.00004 0.00015 -0.00023 -0.00008 2.05076 R49 2.65077 -0.00033 -0.00084 0.00056 -0.00028 2.65049 R50 2.05117 -0.00010 0.00011 -0.00029 -0.00018 2.05099 R51 2.69883 0.00047 0.00132 -0.00087 0.00045 2.69928 A1 1.56251 -0.00037 -0.00166 0.00119 -0.00048 1.56203 A2 1.86258 -0.00089 0.00012 -0.00267 -0.00255 1.86003 A3 2.09173 -0.00081 -0.00137 0.00023 -0.00113 2.09059 A4 1.91252 0.00037 -0.00069 0.00115 0.00046 1.91298 A5 2.26673 0.00043 0.00182 -0.00155 0.00027 2.26700 A6 1.95572 -0.00007 0.00138 -0.00193 -0.00056 1.95516 A7 1.79334 -0.00132 -0.00173 -0.00096 -0.00269 1.79065 A8 1.79371 -0.00132 -0.00157 -0.00189 -0.00346 1.79025 A9 1.88168 0.00060 -0.00033 -0.00110 -0.00143 1.88025 A10 1.90265 -0.00068 -0.00154 -0.00088 -0.00242 1.90023 A11 1.93696 -0.00059 -0.00095 -0.00061 -0.00155 1.93541 A12 1.92108 -0.00034 0.00086 -0.00075 0.00011 1.92118 A13 1.90885 -0.00055 -0.00282 0.00398 0.00116 1.91002 A14 1.91244 0.00154 0.00469 -0.00067 0.00402 1.91646 A15 1.94246 0.00004 -0.00223 0.00195 -0.00027 1.94219 A16 1.94716 -0.00022 -0.00158 -0.00004 -0.00161 1.94555 A17 1.85660 -0.00004 -0.00012 0.00055 0.00043 1.85704 A18 1.92650 0.00001 -0.00071 0.00003 -0.00066 1.92584 A19 1.90597 0.00010 0.00321 -0.00177 0.00144 1.90740 A20 1.88250 0.00013 0.00169 -0.00085 0.00083 1.88333 A21 1.91700 -0.00013 0.00109 -0.00143 -0.00034 1.91666 A22 1.90203 -0.00010 -0.00012 -0.00080 -0.00092 1.90111 A23 1.88214 0.00025 0.00196 -0.00058 0.00138 1.88353 A24 1.90060 -0.00023 -0.00386 0.00255 -0.00131 1.89930 A25 1.95495 0.00026 0.00048 0.00088 0.00136 1.95631 A26 1.90646 -0.00006 0.00049 -0.00071 -0.00022 1.90624 A27 2.14135 0.00157 0.00276 -0.00069 0.00207 2.14342 A28 2.10736 -0.00141 -0.00262 0.00086 -0.00175 2.10561 A29 2.03437 -0.00015 -0.00007 -0.00021 -0.00027 2.03410 A30 1.92407 -0.00021 -0.00412 0.00387 -0.00026 1.92382 A31 1.92880 -0.00005 0.00008 -0.00014 -0.00006 1.92875 A32 1.92221 0.00009 0.00106 -0.00080 0.00026 1.92247 A33 1.89824 0.00011 0.00122 -0.00121 0.00002 1.89826 A34 1.89653 0.00003 0.00070 -0.00089 -0.00019 1.89634 A35 1.89328 0.00004 0.00115 -0.00093 0.00023 1.89351 A36 1.98287 0.00038 0.00036 0.00041 0.00078 1.98364 A37 2.12066 -0.00005 0.00109 -0.00149 -0.00038 2.12029 A38 2.17963 -0.00034 -0.00154 0.00112 -0.00041 2.17923 A39 2.08117 0.00064 0.00042 0.00066 0.00109 2.08225 A40 2.04600 -0.00050 -0.00036 -0.00053 -0.00088 2.04511 A41 2.15597 -0.00014 -0.00004 -0.00014 -0.00018 2.15579 A42 2.13206 0.00018 -0.00012 0.00043 0.00030 2.13236 A43 2.05816 -0.00030 -0.00356 0.00352 -0.00003 2.05813 A44 2.09295 0.00012 0.00369 -0.00395 -0.00027 2.09268 A45 2.00228 -0.00001 -0.00071 0.00077 0.00006 2.00235 A46 2.07610 -0.00052 -0.00228 0.00138 -0.00090 2.07520 A47 2.20471 0.00053 0.00296 -0.00215 0.00081 2.20553 A48 2.04826 0.00012 0.00087 -0.00070 0.00017 2.04843 A49 2.11142 -0.00002 0.00053 -0.00061 -0.00008 2.11134 A50 2.12350 -0.00010 -0.00139 0.00131 -0.00009 2.12341 A51 2.06626 0.00010 0.00107 -0.00105 0.00002 2.06628 A52 2.12240 -0.00002 0.00097 -0.00109 -0.00011 2.12229 A53 2.09452 -0.00008 -0.00204 0.00213 0.00009 2.09462 A54 1.92484 0.00067 0.00155 0.00026 0.00181 1.92665 A55 2.14093 -0.00014 -0.00043 0.00030 -0.00013 2.14080 A56 2.21736 -0.00053 -0.00109 -0.00060 -0.00169 2.21567 A57 1.92138 0.00008 0.00063 -0.00044 0.00020 1.92158 A58 2.10963 -0.00009 0.00093 -0.00141 -0.00047 2.10916 A59 2.25210 0.00001 -0.00158 0.00187 0.00028 2.25239 A60 2.06893 -0.00001 0.00057 -0.00064 -0.00007 2.06886 A61 2.08480 0.00011 0.00114 -0.00103 0.00011 2.08491 A62 2.12946 -0.00011 -0.00171 0.00167 -0.00004 2.12942 A63 2.12262 0.00062 0.00222 -0.00104 0.00118 2.12380 A64 2.08390 -0.00047 -0.00225 0.00148 -0.00077 2.08313 A65 2.07666 -0.00016 0.00003 -0.00043 -0.00040 2.07626 A66 2.00015 0.00160 0.00243 0.00140 0.00383 2.00398 A67 2.12385 -0.00071 -0.00069 -0.00097 -0.00166 2.12219 A68 2.15916 -0.00089 -0.00175 -0.00041 -0.00216 2.15700 A69 2.10756 0.00013 0.00014 0.00012 0.00026 2.10783 A70 2.09984 -0.00010 -0.00113 0.00103 -0.00010 2.09973 A71 2.07572 -0.00003 0.00098 -0.00114 -0.00016 2.07555 A72 2.10848 -0.00003 -0.00123 0.00130 0.00007 2.10855 A73 2.07463 -0.00021 -0.00258 0.00220 -0.00038 2.07425 A74 2.10006 0.00024 0.00381 -0.00350 0.00031 2.10037 A75 2.08857 0.00020 0.00120 -0.00090 0.00030 2.08887 A76 2.10087 0.00011 0.00171 -0.00145 0.00027 2.10114 A77 2.09372 -0.00031 -0.00291 0.00234 -0.00057 2.09316 A78 2.08760 0.00035 0.00238 -0.00185 0.00053 2.08813 A79 2.10237 -0.00004 0.00048 -0.00049 -0.00001 2.10236 A80 2.09321 -0.00032 -0.00285 0.00234 -0.00052 2.09269 A81 2.09746 -0.00049 -0.00252 0.00176 -0.00076 2.09670 A82 2.09235 0.00018 0.00062 -0.00027 0.00035 2.09271 A83 2.09337 0.00031 0.00190 -0.00149 0.00040 2.09378 A84 3.14035 0.00010 0.00066 0.00132 0.00198 3.14233 A85 3.14134 -0.00002 -0.00039 0.00011 -0.00028 3.14105 D1 0.00546 -0.00001 -0.00077 0.00114 0.00037 0.00582 D2 -3.12966 0.00007 0.00642 -0.00469 0.00172 -3.12794 D3 -0.00398 -0.00002 0.00047 -0.00204 -0.00157 -0.00555 D4 3.12630 -0.00003 -0.00064 -0.00036 -0.00100 3.12530 D5 -2.84706 -0.00024 0.00325 -0.00418 -0.00092 -2.84798 D6 -0.76192 -0.00069 0.00324 -0.00621 -0.00297 -0.76490 D7 1.34601 0.00041 0.00746 -0.00800 -0.00054 1.34547 D8 3.00293 0.00007 -0.00053 0.00137 0.00083 3.00376 D9 0.01250 0.00010 0.00072 0.00252 0.00324 0.01574 D10 -1.02377 0.00036 0.00046 0.00660 0.00705 -1.01672 D11 1.05698 -0.00005 -0.00367 0.00837 0.00470 1.06168 D12 3.12456 -0.00003 -0.00204 0.00676 0.00471 3.12927 D13 1.93189 0.00029 -0.00143 0.00549 0.00406 1.93595 D14 -2.27055 -0.00012 -0.00556 0.00727 0.00172 -2.26883 D15 -0.20297 -0.00010 -0.00393 0.00565 0.00172 -0.20125 D16 -0.02004 -0.00011 -0.00052 -0.00270 -0.00321 -0.02325 D17 3.13117 -0.00017 -0.00441 0.00208 -0.00233 3.12884 D18 -2.99062 0.00006 0.00131 -0.00163 -0.00033 -2.99094 D19 0.16059 0.00000 -0.00258 0.00314 0.00056 0.16115 D20 -0.00527 0.00004 0.00083 0.00013 0.00096 -0.00431 D21 3.12958 -0.00004 -0.00661 0.00618 -0.00044 3.12914 D22 0.00213 -0.00007 -0.00047 -0.00179 -0.00226 -0.00013 D23 -3.12625 -0.00003 0.00062 -0.00130 -0.00067 -3.12692 D24 -0.00122 -0.00008 -0.00078 -0.00159 -0.00237 -0.00359 D25 3.13291 -0.00005 -0.00125 0.00007 -0.00117 3.13174 D26 0.01785 0.00003 0.00001 0.00156 0.00157 0.01942 D27 -3.13389 0.00010 0.00412 -0.00347 0.00065 -3.13323 D28 -0.01030 0.00003 0.00049 0.00008 0.00057 -0.00973 D29 3.13893 -0.00000 0.00097 -0.00163 -0.00066 3.13827 D30 -0.94104 0.00014 0.01010 0.00877 0.01887 -0.92217 D31 1.21924 0.00002 0.00641 0.01022 0.01663 1.23587 D32 -3.01534 0.00003 0.00752 0.00950 0.01703 -2.99831 D33 -3.01445 0.00081 0.01166 0.01092 0.02258 -2.99186 D34 -0.85416 0.00068 0.00798 0.01236 0.02034 -0.83382 D35 1.19444 0.00069 0.00909 0.01165 0.02073 1.21518 D36 1.16678 -0.00053 0.00712 0.00970 0.01682 1.18360 D37 -2.95612 -0.00066 0.00344 0.01114 0.01457 -2.94155 D38 -0.90752 -0.00065 0.00454 0.01043 0.01497 -0.89255 D39 1.25115 -0.00049 -0.01318 -0.00320 -0.01638 1.23477 D40 -0.83048 -0.00015 -0.01135 -0.00292 -0.01427 -0.84475 D41 -2.94100 -0.00009 -0.00966 -0.00432 -0.01398 -2.95498 D42 -2.97153 -0.00037 -0.01399 -0.00551 -0.01950 -2.99103 D43 1.23003 -0.00003 -0.01216 -0.00523 -0.01739 1.21264 D44 -0.88050 0.00002 -0.01048 -0.00662 -0.01710 -0.89760 D45 -0.87173 -0.00030 -0.01396 -0.00148 -0.01544 -0.88718 D46 -2.95336 0.00004 -0.01213 -0.00120 -0.01333 -2.96670 D47 1.21930 0.00010 -0.01045 -0.00260 -0.01304 1.20625 D48 -3.03057 -0.00037 -0.02254 -0.00158 -0.02412 -3.05469 D49 0.09503 -0.00014 -0.01467 -0.00546 -0.02013 0.07490 D50 1.17879 -0.00040 -0.01979 -0.00236 -0.02214 1.15665 D51 -1.97879 -0.00017 -0.01191 -0.00624 -0.01815 -1.99694 D52 -0.92844 -0.00059 -0.02200 -0.00351 -0.02551 -0.95395 D53 2.19717 -0.00036 -0.01413 -0.00738 -0.02151 2.17565 D54 1.12019 -0.00011 -0.00003 -0.00431 -0.00434 1.11584 D55 -0.97879 -0.00007 0.00106 -0.00522 -0.00416 -0.98295 D56 -3.07038 -0.00015 -0.00111 -0.00346 -0.00458 -3.07496 D57 -1.05179 0.00014 0.00409 -0.00568 -0.00158 -1.05338 D58 3.13242 0.00018 0.00518 -0.00659 -0.00140 3.13102 D59 1.04083 0.00011 0.00301 -0.00483 -0.00182 1.03901 D60 -3.11850 -0.00008 0.00048 -0.00357 -0.00309 -3.12159 D61 1.06571 -0.00004 0.00157 -0.00448 -0.00291 1.06281 D62 -1.02588 -0.00011 -0.00060 -0.00273 -0.00332 -1.02920 D63 1.89044 -0.00008 0.00025 -0.00414 -0.00389 1.88655 D64 -1.24391 0.00000 0.00825 -0.01064 -0.00239 -1.24630 D65 -2.22346 -0.00018 -0.00426 -0.00162 -0.00588 -2.22934 D66 0.92537 -0.00010 0.00375 -0.00813 -0.00438 0.92099 D67 -0.14246 0.00002 0.00025 -0.00427 -0.00402 -0.14647 D68 3.00638 0.00010 0.00826 -0.01078 -0.00251 3.00386 D69 -0.00475 -0.00018 0.00075 -0.00186 -0.00112 -0.00587 D70 3.12531 0.00006 0.00431 -0.00314 0.00116 3.12648 D71 -3.13098 -0.00039 -0.00681 0.00186 -0.00495 -3.13593 D72 -0.00092 -0.00015 -0.00324 0.00058 -0.00266 -0.00358 D73 -3.12803 -0.00006 -0.00422 0.00362 -0.00061 -3.12864 D74 0.02073 -0.00015 -0.00543 0.00411 -0.00134 0.01939 D75 -0.00148 0.00018 0.00320 -0.00004 0.00316 0.00168 D76 -3.13591 0.00008 0.00198 0.00046 0.00244 -3.13347 D77 3.13246 0.00027 0.00454 -0.00180 0.00273 3.13520 D78 -0.00572 0.00022 0.00370 -0.00161 0.00209 -0.00362 D79 0.00218 0.00003 0.00104 -0.00056 0.00048 0.00266 D80 -3.13599 -0.00003 0.00020 -0.00036 -0.00016 -3.13616 D81 0.00246 -0.00008 -0.00100 -0.00049 -0.00150 0.00096 D82 -3.13947 -0.00008 -0.00169 0.00069 -0.00099 -3.14046 D83 3.13676 0.00002 0.00021 -0.00096 -0.00076 3.13599 D84 -0.00518 0.00002 -0.00047 0.00022 -0.00025 -0.00543 D85 0.00200 0.00005 -0.00012 0.00260 0.00249 0.00449 D86 -3.12709 0.00006 0.00109 0.00078 0.00187 -3.12522 D87 3.12925 0.00001 -0.00136 0.00210 0.00074 3.12999 D88 0.00015 0.00002 -0.00015 0.00028 0.00012 0.00028 D89 -2.95525 -0.00003 0.00077 -0.00234 -0.00157 -2.95681 D90 0.18920 -0.00005 0.00130 -0.00378 -0.00249 0.18671 D91 0.20124 0.00002 0.00204 -0.00180 0.00024 0.20148 D92 -2.93750 -0.00001 0.00257 -0.00325 -0.00068 -2.93818 D93 -3.14043 -0.00003 -0.00054 -0.00010 -0.00065 -3.14107 D94 -0.00112 0.00008 0.00137 -0.00001 0.00136 0.00024 D95 -0.00227 0.00002 0.00031 -0.00030 0.00000 -0.00227 D96 3.13703 0.00013 0.00222 -0.00022 0.00201 3.13904 D97 3.13818 0.00006 0.00055 0.00061 0.00116 3.13933 D98 -0.00111 -0.00005 -0.00139 0.00052 -0.00087 -0.00197 D99 -0.00308 0.00005 0.00122 -0.00056 0.00066 -0.00242 D100 3.14082 -0.00006 -0.00072 -0.00065 -0.00137 3.13945 D101 -3.13039 -0.00002 0.00114 -0.00189 -0.00075 -3.13114 D102 0.02365 0.00001 0.00253 -0.00278 -0.00025 0.02340 D103 0.00837 0.00001 0.00061 -0.00045 0.00016 0.00853 D104 -3.12078 0.00003 0.00200 -0.00133 0.00067 -3.12011 D105 3.13239 0.00001 -0.00140 0.00206 0.00065 3.13304 D106 -0.00509 -0.00000 -0.00200 0.00235 0.00034 -0.00475 D107 -0.00643 -0.00001 -0.00090 0.00065 -0.00025 -0.00667 D108 3.13927 -0.00003 -0.00149 0.00094 -0.00055 3.13872 D109 -0.00462 -0.00000 0.00016 -0.00021 -0.00004 -0.00466 D110 -3.13994 0.00002 0.00044 -0.00011 0.00033 -3.13961 D111 3.12470 -0.00003 -0.00123 0.00068 -0.00054 3.12416 D112 -0.01063 -0.00001 -0.00095 0.00079 -0.00016 -0.01079 D113 0.00077 0.00001 0.00041 -0.00020 0.00021 0.00099 D114 -3.13793 -0.00001 -0.00001 -0.00028 -0.00028 -3.13821 D115 3.13820 0.00002 0.00100 -0.00048 0.00052 3.13872 D116 -0.00050 0.00000 0.00059 -0.00056 0.00003 -0.00047 D117 -0.00117 -0.00000 -0.00066 0.00066 0.00001 -0.00116 D118 -3.14062 0.00002 -0.00026 0.00086 0.00060 -3.14002 D119 3.13418 -0.00002 -0.00091 0.00055 -0.00036 3.13382 D120 -0.00527 0.00001 -0.00052 0.00074 0.00023 -0.00504 D121 0.00308 -0.00000 0.00037 -0.00046 -0.00009 0.00299 D122 -3.14066 -0.00002 -0.00003 -0.00066 -0.00068 -3.14134 D123 -3.14139 0.00002 0.00079 -0.00039 0.00040 -3.14099 D124 -0.00194 -0.00000 0.00039 -0.00058 -0.00019 -0.00213 Item Value Threshold Converged? Maximum Force 0.001596 0.000002 NO RMS Force 0.000386 0.000001 NO Maximum Displacement 0.118051 0.000006 NO RMS Displacement 0.027148 0.000004 NO Predicted change in Energy=-7.900591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755119 -1.651212 2.616624 2 9 0 -3.551562 -1.003325 1.763584 3 9 0 -6.971888 -0.898183 -1.437279 4 8 0 -0.781810 0.260802 -1.227951 5 7 0 -2.118648 1.985607 0.745570 6 7 0 1.553484 -1.069646 0.252148 7 7 0 -1.838164 2.691142 -0.371696 8 7 0 -3.704271 3.487915 0.614123 9 7 0 8.612555 0.957816 -1.714957 10 6 0 -1.499045 -0.223595 -0.115998 11 6 0 -0.874963 -1.590560 0.291961 12 6 0 -1.364877 0.791035 1.047927 13 6 0 -2.978059 -0.421900 -0.463980 14 6 0 -0.800737 -2.545174 -0.901203 15 6 0 0.485666 -1.413111 0.904379 16 6 0 -3.933623 -0.796376 0.481465 17 6 0 -3.436293 -0.216804 -1.766852 18 6 0 2.651298 -0.969384 1.075769 19 6 0 -5.277428 -0.962931 0.186731 20 6 0 -4.774834 -0.372985 -2.114953 21 6 0 -3.238861 2.461137 1.308634 22 6 0 2.404707 -1.246786 2.397927 23 6 0 -5.675015 -0.744012 -1.125737 24 6 0 3.939240 -0.570512 0.495685 25 6 0 -2.816965 3.581376 -0.404227 26 6 0 5.135423 -0.659273 1.224892 27 6 0 3.980189 -0.085124 -0.820976 28 6 0 6.339335 -0.265813 0.662627 29 6 0 5.178503 0.309517 -1.395277 30 6 0 6.365412 0.222116 -0.653092 31 6 0 7.604034 0.627174 -1.237960 32 1 0 -1.534508 -2.016016 1.054847 33 1 0 -0.311604 1.056636 1.164316 34 1 0 -1.738771 0.387921 1.987574 35 1 0 -0.130312 -2.144974 -1.663363 36 1 0 -1.791123 -2.684631 -1.342278 37 1 0 -0.423613 -3.519782 -0.580759 38 1 0 -0.991415 1.211652 -1.301868 39 1 0 -2.711183 0.067384 -2.521287 40 1 0 -5.985596 -1.250269 0.955346 41 1 0 -5.120463 -0.212216 -3.130429 42 1 0 -3.662186 2.041183 2.209945 43 1 0 3.086303 -1.225700 3.237028 44 1 0 -2.882677 4.322521 -1.188659 45 1 0 5.131877 -1.049996 2.237312 46 1 0 3.055212 -0.019863 -1.383637 47 1 0 7.260680 -0.338826 1.231387 48 1 0 5.203055 0.686863 -2.412608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437898 0.000000 3 F 8.758300 4.685638 0.000000 4 O 4.560559 4.268351 6.301121 0.000000 5 N 4.998582 3.467464 6.052687 2.942256 0.000000 6 N 2.562489 5.324503 8.692844 3.068287 4.802352 7 N 5.874624 4.598286 6.354041 2.784889 1.350827 8 N 7.092728 4.638515 5.841527 4.727396 2.188244 9 N 9.343924 12.802815 15.697028 9.432767 11.057543 10 C 3.819236 2.890265 5.670349 1.409080 2.450873 11 C 2.839878 3.110419 6.375120 2.397154 3.813329 12 C 3.594407 2.917788 6.361468 2.408471 1.444504 13 C 4.993791 2.372552 4.138215 2.423477 2.828018 14 C 3.949045 4.128611 6.409607 2.825000 4.997672 15 C 1.749594 4.147936 7.833494 2.992542 4.284735 16 C 5.222447 1.353746 3.594857 3.738134 3.332163 17 C 6.232200 3.618823 3.615705 2.750418 3.591528 18 C 2.536655 6.240971 9.946165 4.313550 5.620799 19 C 6.539857 2.338099 2.347934 4.869232 4.357071 20 C 7.389321 4.115431 2.358415 4.139166 4.560798 21 C 5.879977 3.508170 5.723684 4.160869 1.340913 22 C 1.712463 5.994898 10.136610 5.057045 5.799947 23 C 7.494991 3.595062 1.342649 4.996353 4.858020 24 C 3.975540 7.609666 11.085866 5.094146 6.579832 25 C 7.018925 5.124307 6.196533 3.980778 2.087142 26 C 4.701907 8.710469 12.398839 6.471215 7.736064 27 C 4.966971 8.015630 10.999495 4.791861 6.628560 28 C 6.076257 9.979272 13.490669 7.386631 8.752899 29 C 6.285391 9.376354 12.210336 5.962861 7.787228 30 C 6.758387 10.280487 13.407221 7.170407 8.777552 31 C 8.182695 11.666838 14.656873 8.393850 10.015501 32 H 2.795463 2.365663 6.084846 3.310833 4.055842 33 H 3.252620 3.885858 7.412759 2.564641 2.074546 34 H 3.282263 2.296073 6.385076 3.357311 2.058999 35 H 4.398417 4.975167 6.957929 2.530176 5.178623 36 H 4.819150 3.946178 5.480944 3.115663 5.126159 37 H 3.886414 4.648932 7.105373 3.852269 5.911142 38 H 5.157611 4.566999 6.343169 0.976480 2.462045 39 H 6.431714 4.495862 4.501221 2.330796 3.834454 40 H 6.953980 2.576578 2.611779 5.842047 5.046602 41 H 8.343967 5.199872 2.600977 4.760996 5.372587 42 H 5.771633 3.079042 5.735524 4.825500 2.128378 43 H 2.449567 6.803068 11.096108 6.091635 6.603889 44 H 7.962363 6.125992 6.636204 4.573045 3.128283 45 H 4.434113 8.696478 12.650170 6.978391 8.000643 46 H 4.894264 7.383879 10.065638 3.850423 5.943421 47 H 6.779643 10.845708 14.491399 8.431462 9.675267 48 H 7.109424 9.845844 12.316366 6.115845 8.078871 6 7 8 9 10 6 N 0.000000 7 N 5.102547 0.000000 8 N 6.967523 2.255890 0.000000 9 N 7.603327 10.678309 12.787893 0.000000 10 C 3.188929 2.945517 4.378516 10.305186 0.000000 11 C 2.484007 4.438599 5.822343 10.026711 1.557081 12 C 3.551370 2.418623 3.596403 10.354250 1.549902 13 C 4.633282 3.316459 4.120236 11.739289 1.532286 14 C 3.008282 5.364293 6.864757 10.076864 2.548316 15 C 1.297539 4.886046 6.454446 8.861633 2.528872 16 C 5.498691 4.157115 4.292476 12.857217 2.571421 17 C 5.449915 3.599532 4.412007 12.106080 2.545250 18 C 1.376081 5.970751 7.776496 6.858486 4.381993 19 C 6.832058 5.049022 4.739992 14.150523 3.861921 20 C 6.792357 4.588229 4.847733 13.459317 3.840434 21 C 6.045590 2.199628 1.324094 12.323073 3.502045 22 C 2.315238 6.417168 7.932147 7.766174 4.754579 23 C 7.365854 5.204832 4.981983 14.400626 4.327717 24 C 2.449546 6.690974 8.654947 5.390974 5.483562 25 C 6.415891 1.323491 1.353914 11.799788 4.037053 26 C 3.734290 7.899702 9.783271 4.831991 6.782623 27 C 2.830155 6.462410 8.595175 4.831743 5.526136 28 C 4.870216 8.756991 10.722259 3.509658 7.877071 29 C 4.213890 7.480206 9.645910 3.509301 6.819855 30 C 5.063868 8.571693 10.661603 2.592000 7.895366 31 C 6.458233 9.703890 11.810665 1.163600 9.211333 32 H 3.328007 4.927937 5.932568 10.930616 2.141240 33 H 2.971814 2.713176 4.209990 9.377664 2.165228 34 H 3.996892 3.298615 3.919122 11.008336 2.203732 35 H 2.767793 5.288968 7.049083 9.277267 2.821253 36 H 4.041877 5.462890 6.751886 11.029180 2.765099 37 H 3.256656 6.373400 7.829322 10.148281 3.498200 38 H 3.754437 1.941931 4.026411 9.616200 1.929744 39 H 5.212693 3.502429 4.745214 11.387277 2.709126 40 H 7.573958 5.873411 5.269846 15.003739 4.725566 41 H 7.531174 5.178183 5.451444 13.855263 4.711857 42 H 6.380708 3.227131 2.154403 12.932432 3.901077 43 H 3.359076 7.253613 8.672352 7.734944 5.768224 44 H 7.129580 2.102340 2.149792 11.989102 4.871571 45 H 4.092207 8.329736 10.065033 5.636209 7.084500 46 H 2.456222 5.684954 7.873129 5.652405 4.731773 47 H 5.836531 9.723145 11.629923 3.491388 8.863493 48 H 4.848259 7.600081 9.815674 3.490676 7.142934 11 12 13 14 15 11 C 0.000000 12 C 2.546271 0.000000 13 C 2.521949 2.521791 0.000000 14 C 1.529849 3.904825 3.072490 0.000000 15 C 1.502616 2.881558 3.853868 2.489282 0.000000 16 C 3.165761 3.072329 1.395421 3.845132 4.482113 17 C 3.561787 3.637236 1.396251 3.621714 4.893709 18 C 3.665342 4.385147 5.861760 4.278794 2.217257 19 C 4.448223 4.373341 2.450150 4.871125 5.825026 20 C 4.741805 4.794430 2.440595 4.688821 6.153949 21 C 4.799780 2.523693 3.394419 5.990908 5.389371 22 C 3.912737 4.492769 6.151839 4.779638 2.437431 23 C 5.076121 5.065420 2.795577 5.201268 6.520970 24 C 4.925297 5.503857 6.985132 5.321463 3.578292 25 C 5.568211 3.464580 4.006961 6.468909 6.129007 26 C 6.153243 6.662478 8.290792 6.581406 4.721360 27 C 5.203601 5.729763 6.975535 5.377317 4.117292 28 C 7.344279 7.785902 9.386556 7.656479 5.969939 29 C 6.565174 7.001210 8.242075 6.644147 5.502598 30 C 7.523426 7.935647 9.367549 7.685905 6.298499 31 C 8.896762 9.257078 10.662096 8.989848 7.708666 32 H 1.094536 2.812180 2.632847 2.155124 2.113584 33 H 2.843593 1.092463 3.456501 4.180749 2.608229 34 H 2.745115 1.088685 2.863872 4.222321 3.060253 35 H 2.164525 4.182749 3.537962 1.091109 2.740136 36 H 2.169580 4.239696 2.701884 1.093097 3.442092 37 H 2.165007 4.703375 4.016928 1.093054 2.733218 38 H 3.225870 2.416181 2.705051 3.782940 3.733453 39 H 3.746311 3.882718 2.131463 3.619384 4.913949 40 H 5.164731 5.052380 3.427238 5.657413 6.473511 41 H 5.624665 5.706978 3.426925 5.391863 7.010743 42 H 4.963550 2.861955 3.699281 6.237131 5.553497 43 H 4.949562 5.354660 7.149828 5.828811 3.498526 44 H 6.417762 4.447182 4.800394 7.182085 6.973092 45 H 6.337092 6.856519 8.571030 6.876172 4.847251 46 H 4.552032 5.109525 6.116189 4.634467 3.711971 47 H 8.284808 8.701177 10.378485 8.625680 6.867448 48 H 7.031618 7.424546 8.482756 6.983977 6.137268 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.613948 6.760595 0.000000 19 C 1.385792 2.786210 7.978416 0.000000 20 C 2.761934 1.391854 8.104557 2.428659 0.000000 21 C 3.431952 4.082764 6.820313 4.139887 4.702383 22 C 6.637027 7.247312 1.373266 7.999072 8.524988 23 C 2.370293 2.387645 8.615388 1.388731 1.387997 24 C 7.876115 7.722867 1.467784 9.230190 9.098875 25 C 4.603921 4.082461 7.266478 5.201330 4.732526 26 C 9.100499 9.089589 2.507844 10.468880 10.461822 27 C 8.051749 7.477716 2.479014 9.353582 8.854811 28 C 10.288245 10.073116 3.777210 11.647387 11.456491 29 C 9.368885 8.638854 3.758780 10.651214 10.002633 30 C 10.411276 9.874539 4.266530 11.733088 11.251500 31 C 11.751614 11.085163 5.694904 13.057191 12.450132 32 H 2.751735 3.849148 4.314724 3.983976 4.821504 33 H 4.125405 4.469573 3.590458 5.449196 5.719952 34 H 2.913469 4.164492 4.684695 4.194035 5.160173 35 H 4.569921 3.828585 4.077034 5.595791 4.991540 36 H 3.388488 2.996167 5.340799 4.178091 3.852696 37 H 4.567870 4.625227 4.324776 5.539499 5.584730 38 H 3.983596 2.869517 4.866152 5.031366 4.181679 39 H 3.355139 1.084306 6.539871 3.870468 2.148880 40 H 2.154339 3.870059 8.642300 1.083898 3.415012 41 H 3.846506 2.166978 8.869368 3.404668 1.084665 42 H 3.333625 4.578695 7.085898 3.965741 5.076508 43 H 7.553595 8.282568 2.219451 8.906478 9.548209 44 H 5.486064 4.609368 7.984784 5.963433 5.146460 45 H 9.237457 9.494266 2.740247 10.609717 10.841747 46 H 7.274984 6.505789 2.667099 8.531608 7.872048 47 H 11.228720 11.109886 4.654914 12.597022 12.492108 48 H 9.698172 8.710451 4.628541 10.923319 10.038433 21 22 23 24 25 21 C 0.000000 22 C 6.839964 0.000000 23 C 4.704677 8.828980 0.000000 24 C 7.834342 2.535875 9.751564 0.000000 25 C 2.089695 7.643892 5.234310 7.980872 0.000000 26 C 8.937148 3.029520 11.063372 1.403736 9.158472 27 C 7.945651 3.767352 9.682457 1.403879 7.734223 28 C 9.979750 4.410768 12.156131 2.425112 9.988837 29 C 9.099045 4.950195 10.907861 2.426101 8.695675 30 C 10.055030 5.210909 12.088369 2.798974 9.780726 31 C 11.287911 6.615467 13.350126 4.227374 10.863685 32 H 4.797304 4.232374 4.849407 5.688942 5.924896 33 H 3.249967 3.769071 6.103512 4.600473 3.887348 34 H 2.647538 4.473149 5.144706 5.948456 4.132962 35 H 6.301754 4.871051 5.744168 4.868436 6.449389 36 H 5.966759 5.801855 4.347127 6.378453 6.418344 37 H 6.875087 4.694515 5.964824 5.375073 7.495715 38 H 3.664280 5.591605 5.078558 5.542442 3.123138 39 H 4.547174 7.217897 3.374940 7.330564 4.103812 40 H 4.630757 8.513415 2.164178 9.958701 5.935778 41 H 5.512941 9.394746 2.146887 9.765004 5.208610 42 H 1.080707 6.903135 4.789109 8.218352 3.149681 43 H 7.570942 1.081252 9.799307 2.944780 8.438915 44 H 3.134978 8.475683 5.785401 8.562554 1.081179 45 H 9.124679 2.738975 11.322219 2.164614 9.571386 46 H 7.281418 4.028489 8.764004 2.148621 6.957775 47 H 10.866744 5.075991 13.154939 3.409824 10.936277 48 H 9.394767 5.891605 11.046984 3.411215 8.759711 26 27 28 29 30 26 C 0.000000 27 C 2.418634 0.000000 28 C 1.385769 2.792722 0.000000 29 C 2.793868 1.386189 2.431770 0.000000 30 C 2.411751 2.410781 1.403521 1.402579 0.000000 31 C 3.716803 3.716651 2.451351 2.451296 1.428400 32 H 6.808645 6.136688 8.075546 7.515034 8.386597 33 H 5.711227 4.864616 6.799673 6.103358 6.970074 34 H 6.995201 6.388915 8.212104 7.700553 8.525162 35 H 6.186864 4.674272 7.127257 5.854905 6.987001 36 H 7.659600 6.351160 8.716345 7.585738 8.686381 37 H 6.507362 5.589996 7.607350 6.834520 7.752282 38 H 6.886437 5.160400 7.731884 6.236222 7.451375 39 H 8.725315 6.905707 9.600011 7.973311 9.268154 40 H 11.139973 10.189689 12.367650 11.515011 12.542025 41 H 11.151318 9.389974 12.071335 10.457135 11.758026 42 H 9.255308 8.491970 10.380118 9.703303 10.585778 43 H 2.927187 4.308984 4.258068 5.309656 5.289779 44 H 9.743379 8.164647 10.465447 9.007193 10.130513 45 H 1.085205 3.407417 2.133666 3.878937 3.390326 46 H 3.397138 1.084633 3.877260 2.148718 3.398480 47 H 2.149289 3.877909 1.085217 3.413967 2.160422 48 H 3.879184 2.150502 3.414058 1.085336 2.159388 31 32 33 34 35 31 C 0.000000 32 H 9.785518 0.000000 33 H 8.283277 3.308877 0.000000 34 H 9.886825 2.586622 1.778129 0.000000 35 H 8.227142 3.062199 4.275388 4.725679 0.000000 36 H 9.962324 2.501821 4.740155 4.531141 1.775562 37 H 9.059374 2.484071 4.899126 4.857584 1.774304 38 H 8.615534 4.033224 2.562857 3.472392 3.484123 39 H 10.409803 4.302773 4.507801 4.623652 3.505918 40 H 13.892927 4.517572 6.128595 4.667407 6.476302 41 H 12.891813 5.799078 6.571145 6.163600 5.548825 42 H 11.866557 4.724630 3.645418 2.546026 6.708245 43 H 6.623334 5.170918 4.588133 5.238916 5.933422 44 H 11.118863 6.857691 4.776286 5.184405 7.044810 45 H 4.582791 6.839014 5.934704 7.023943 6.641150 46 H 4.596918 5.567438 4.357334 5.874830 3.839519 47 H 2.673710 8.955415 7.700084 9.060358 8.140547 48 H 2.673585 8.045095 6.583508 8.224349 6.084856 36 37 38 39 40 36 H 0.000000 37 H 1.774112 0.000000 38 H 3.977711 4.819633 0.000000 39 H 3.132117 4.676151 2.398736 0.000000 40 H 4.993003 6.200481 6.008155 4.954288 0.000000 41 H 4.516063 6.285000 4.734984 2.500772 4.303437 42 H 6.201006 7.014322 4.489318 5.213909 4.219705 43 H 6.847467 5.670785 6.570391 8.272913 9.354466 44 H 7.093325 8.241253 3.642416 4.462230 6.729105 45 H 7.963255 6.701107 7.425332 9.241559 11.192934 46 H 5.530793 4.999627 4.230663 5.878195 9.419181 47 H 9.698540 8.511798 8.770315 10.662346 13.280465 48 H 7.837799 7.260229 6.315109 7.939190 11.844050 41 42 43 44 45 41 H 0.000000 42 H 5.976953 0.000000 43 H 10.436602 7.567663 0.000000 44 H 5.416825 4.166851 9.273520 0.000000 45 H 11.602802 9.321571 2.283567 10.238862 0.000000 46 H 8.362413 7.892096 4.775516 7.358861 4.299417 47 H 13.127611 11.221899 4.715354 11.422455 2.459563 48 H 10.387427 10.089335 6.329054 8.949588 4.964222 46 47 48 46 H 0.000000 47 H 4.962463 0.000000 48 H 2.484244 4.308661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874370 0.0629176 0.0601536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6432824905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5890122244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.001106 -0.003674 0.001659 Rot= 1.000000 0.000080 -0.000042 -0.000102 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2264 83. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26096676 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000200705 0.000027723 0.000008873 2 9 0.000222747 -0.000018850 0.000079291 3 9 0.000164979 0.000016334 0.000072407 4 8 0.000070668 -0.000430215 0.000209689 5 7 -0.000059716 -0.000303562 -0.000039334 6 7 0.000018468 -0.000028253 0.000251690 7 7 -0.000041771 0.000197817 0.000250073 8 7 0.000234689 -0.000226714 -0.000119530 9 7 -0.000289566 -0.000108344 0.000172017 10 6 0.000032705 -0.000121526 -0.000081893 11 6 0.000053736 0.000283411 -0.000319921 12 6 -0.000088567 0.000162542 -0.000189368 13 6 0.000079073 0.000013396 -0.000175276 14 6 -0.000020047 0.000119399 -0.000026586 15 6 0.000360085 -0.000281306 -0.000028199 16 6 0.000040656 0.000072669 -0.000037548 17 6 0.000118080 -0.000063272 0.000185123 18 6 -0.000121935 0.000220775 -0.000193214 19 6 0.000007534 0.000025177 -0.000129315 20 6 -0.000074373 -0.000072622 0.000130680 21 6 0.000162774 0.000507016 -0.000161608 22 6 0.000096770 -0.000114820 0.000013339 23 6 -0.000212140 0.000006277 -0.000149849 24 6 0.000104641 0.000013726 -0.000128519 25 6 -0.000383067 -0.000009167 0.000154418 26 6 -0.000134349 0.000126755 -0.000294451 27 6 -0.000113881 -0.000121083 0.000269805 28 6 -0.000287864 0.000039631 -0.000243286 29 6 0.000166908 -0.000111276 0.000397689 30 6 0.000031415 -0.000021095 0.000066094 31 6 0.000521762 0.000194670 -0.000306302 32 1 -0.000108547 -0.000093501 0.000162452 33 1 0.000018352 -0.000046929 -0.000039521 34 1 -0.000160042 -0.000102073 0.000028495 35 1 -0.000046320 0.000053072 0.000152476 36 1 -0.000142128 0.000051599 -0.000026971 37 1 0.000008411 -0.000037263 0.000014347 38 1 0.000042829 0.000202850 -0.000032301 39 1 0.000101816 -0.000017960 0.000045471 40 1 0.000017049 0.000011008 -0.000042759 41 1 -0.000016959 -0.000000596 0.000067748 42 1 -0.000082669 0.000014144 0.000025124 43 1 -0.000024371 0.000019794 -0.000064180 44 1 -0.000025020 0.000025557 0.000026747 45 1 -0.000040442 -0.000062566 0.000073173 46 1 -0.000152506 -0.000060904 0.000048257 47 1 0.000065070 0.000044565 -0.000099206 48 1 0.000085767 0.000003990 0.000023659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521762 RMS 0.000155408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477436 RMS 0.000132218 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= -6.62D-05 DEPred=-7.90D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 5.0454D-01 2.8056D-01 Trust test= 8.38D-01 RLast= 9.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00248 0.00333 0.00390 0.00679 0.00745 Eigenvalues --- 0.01072 0.01190 0.01281 0.01444 0.01682 Eigenvalues --- 0.01694 0.01705 0.01758 0.01790 0.01800 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02166 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02376 0.02441 Eigenvalues --- 0.02500 0.02565 0.02586 0.03938 0.04656 Eigenvalues --- 0.04829 0.05410 0.05523 0.05640 0.05681 Eigenvalues --- 0.05949 0.06379 0.07126 0.09118 0.12556 Eigenvalues --- 0.14637 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16106 0.16845 Eigenvalues --- 0.17027 0.18378 0.20062 0.21867 0.22124 Eigenvalues --- 0.22395 0.22629 0.23309 0.23637 0.23912 Eigenvalues --- 0.24071 0.24153 0.24654 0.24756 0.24888 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25156 Eigenvalues --- 0.25864 0.26817 0.27869 0.29291 0.29319 Eigenvalues --- 0.29542 0.31949 0.32737 0.33159 0.34316 Eigenvalues --- 0.34446 0.34465 0.34498 0.34790 0.35255 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35500 0.35550 0.35881 0.35886 0.35937 Eigenvalues --- 0.36030 0.39163 0.41066 0.41528 0.42259 Eigenvalues --- 0.42855 0.42996 0.43997 0.45290 0.45527 Eigenvalues --- 0.46498 0.46634 0.47089 0.47371 0.47588 Eigenvalues --- 0.47714 0.47914 0.48033 0.49244 0.51791 Eigenvalues --- 0.52521 0.52849 0.55085 0.56263 0.59085 Eigenvalues --- 0.61262 0.64968 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.91725472D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37317 0.36511 0.21546 0.04626 Iteration 1 RMS(Cart)= 0.01902936 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00011324 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30625 -0.00005 0.00094 -0.00109 -0.00015 3.30610 R2 3.23609 0.00018 0.00072 -0.00034 0.00038 3.23647 R3 2.55821 0.00014 0.00072 -0.00051 0.00021 2.55842 R4 2.53724 -0.00018 -0.00098 0.00076 -0.00022 2.53702 R5 2.66278 -0.00016 -0.00066 0.00026 -0.00041 2.66237 R6 1.84528 0.00019 -0.00000 0.00016 0.00016 1.84544 R7 2.55269 -0.00002 0.00058 -0.00090 -0.00032 2.55238 R8 2.72972 0.00025 -0.00059 0.00093 0.00034 2.73006 R9 2.53396 0.00008 0.00027 -0.00002 0.00026 2.53422 R10 2.45199 -0.00024 -0.00069 0.00040 -0.00029 2.45170 R11 2.60042 -0.00032 0.00008 -0.00069 -0.00061 2.59981 R12 2.50103 0.00012 -0.00007 0.00029 0.00022 2.50125 R13 2.50217 -0.00027 -0.00030 -0.00029 -0.00059 2.50159 R14 2.55853 -0.00041 -0.00003 -0.00057 -0.00060 2.55793 R15 2.19889 -0.00035 -0.00012 -0.00009 -0.00021 2.19867 R16 2.94246 -0.00022 0.00121 -0.00217 -0.00096 2.94149 R17 2.92889 0.00004 -0.00001 0.00010 0.00010 2.92899 R18 2.89560 -0.00044 -0.00028 -0.00056 -0.00084 2.89476 R19 2.89100 -0.00022 0.00021 -0.00076 -0.00055 2.89044 R20 2.83953 0.00005 0.00013 -0.00019 -0.00005 2.83948 R21 2.06837 0.00022 0.00017 0.00035 0.00052 2.06889 R22 2.06446 0.00000 0.00001 0.00003 0.00004 2.06450 R23 2.05732 0.00012 0.00005 0.00012 0.00017 2.05749 R24 2.63696 -0.00025 -0.00059 0.00038 -0.00022 2.63675 R25 2.63853 -0.00033 0.00020 -0.00080 -0.00060 2.63793 R26 2.06190 -0.00012 -0.00019 0.00003 -0.00017 2.06173 R27 2.06565 0.00013 0.00005 0.00019 0.00024 2.06589 R28 2.06557 0.00004 -0.00003 0.00013 0.00010 2.06567 R29 2.61877 0.00003 -0.00024 0.00031 0.00007 2.61884 R30 2.63022 0.00009 -0.00021 0.00033 0.00012 2.63034 R31 2.04904 0.00003 0.00004 0.00004 0.00009 2.04913 R32 2.59510 0.00005 -0.00025 0.00038 0.00014 2.59523 R33 2.77371 -0.00006 0.00020 -0.00038 -0.00018 2.77353 R34 2.62432 -0.00004 0.00036 -0.00050 -0.00013 2.62419 R35 2.04827 -0.00005 0.00004 -0.00014 -0.00011 2.04816 R36 2.62293 -0.00009 0.00030 -0.00050 -0.00020 2.62273 R37 2.04972 -0.00006 0.00009 -0.00024 -0.00014 2.04958 R38 2.04224 0.00005 0.00016 -0.00012 0.00004 2.04228 R39 2.04327 -0.00006 0.00007 -0.00023 -0.00016 2.04311 R40 2.65268 -0.00024 -0.00026 -0.00016 -0.00041 2.65227 R41 2.65295 -0.00042 0.00040 -0.00123 -0.00083 2.65212 R42 2.04313 0.00000 0.00014 -0.00021 -0.00007 2.04306 R43 2.61872 0.00007 -0.00019 0.00034 0.00015 2.61887 R44 2.05074 0.00009 0.00016 0.00003 0.00018 2.05093 R45 2.61952 0.00019 -0.00026 0.00061 0.00035 2.61987 R46 2.04966 0.00010 -0.00004 0.00029 0.00025 2.04991 R47 2.65227 -0.00030 0.00013 -0.00070 -0.00057 2.65170 R48 2.05076 0.00000 0.00010 -0.00011 -0.00001 2.05075 R49 2.65049 -0.00021 -0.00003 -0.00033 -0.00036 2.65013 R50 2.05099 -0.00002 0.00016 -0.00023 -0.00007 2.05092 R51 2.69928 0.00028 0.00004 0.00051 0.00055 2.69984 A1 1.56203 -0.00013 -0.00011 -0.00028 -0.00038 1.56164 A2 1.86003 0.00012 0.00163 -0.00176 -0.00013 1.85990 A3 2.09059 0.00035 0.00024 0.00033 0.00057 2.09116 A4 1.91298 -0.00029 -0.00040 -0.00008 -0.00048 1.91250 A5 2.26700 -0.00005 0.00038 -0.00030 0.00008 2.26708 A6 1.95516 0.00013 0.00077 -0.00065 0.00012 1.95528 A7 1.79065 0.00009 0.00140 -0.00179 -0.00040 1.79025 A8 1.79025 0.00005 0.00209 -0.00299 -0.00090 1.78934 A9 1.88025 -0.00022 0.00119 -0.00235 -0.00116 1.87909 A10 1.90023 0.00007 0.00102 -0.00064 0.00038 1.90061 A11 1.93541 0.00020 0.00028 0.00002 0.00029 1.93571 A12 1.92118 0.00034 0.00017 0.00099 0.00117 1.92235 A13 1.91002 -0.00018 -0.00191 0.00087 -0.00104 1.90898 A14 1.91646 -0.00021 -0.00070 0.00106 0.00036 1.91682 A15 1.94219 -0.00036 -0.00039 -0.00122 -0.00161 1.94057 A16 1.94555 0.00022 0.00076 -0.00051 0.00026 1.94580 A17 1.85704 0.00007 -0.00050 0.00098 0.00047 1.85751 A18 1.92584 0.00006 0.00036 -0.00054 -0.00018 1.92565 A19 1.90740 0.00005 -0.00022 0.00049 0.00027 1.90768 A20 1.88333 -0.00004 -0.00005 0.00096 0.00090 1.88423 A21 1.91666 0.00048 0.00052 0.00071 0.00123 1.91789 A22 1.90111 -0.00002 0.00024 0.00043 0.00067 1.90179 A23 1.88353 -0.00023 -0.00008 -0.00072 -0.00080 1.88273 A24 1.89930 -0.00016 -0.00033 -0.00020 -0.00052 1.89877 A25 1.95631 -0.00019 -0.00053 -0.00025 -0.00078 1.95553 A26 1.90624 0.00012 0.00020 0.00004 0.00024 1.90648 A27 2.14342 -0.00032 -0.00040 0.00026 -0.00013 2.14329 A28 2.10561 0.00016 0.00023 -0.00032 -0.00010 2.10551 A29 2.03410 0.00015 0.00017 0.00008 0.00024 2.03434 A30 1.92382 -0.00017 -0.00094 0.00002 -0.00092 1.92290 A31 1.92875 -0.00007 0.00004 -0.00031 -0.00027 1.92847 A32 1.92247 0.00005 0.00010 0.00026 0.00036 1.92283 A33 1.89826 0.00009 0.00033 -0.00009 0.00023 1.89849 A34 1.89634 0.00006 0.00033 -0.00011 0.00022 1.89656 A35 1.89351 0.00004 0.00016 0.00025 0.00040 1.89391 A36 1.98364 0.00007 -0.00045 0.00075 0.00030 1.98394 A37 2.12029 0.00017 0.00059 -0.00023 0.00036 2.12065 A38 2.17923 -0.00024 -0.00016 -0.00054 -0.00070 2.17853 A39 2.08225 -0.00021 -0.00056 0.00034 -0.00021 2.08204 A40 2.04511 0.00027 0.00046 -0.00005 0.00041 2.04552 A41 2.15579 -0.00005 0.00010 -0.00028 -0.00019 2.15560 A42 2.13236 -0.00007 -0.00021 0.00006 -0.00015 2.13221 A43 2.05813 -0.00007 -0.00103 0.00060 -0.00043 2.05770 A44 2.09268 0.00015 0.00125 -0.00067 0.00058 2.09326 A45 2.00235 -0.00006 -0.00024 0.00009 -0.00015 2.00219 A46 2.07520 -0.00018 0.00004 -0.00076 -0.00072 2.07448 A47 2.20553 0.00024 0.00022 0.00066 0.00088 2.20640 A48 2.04843 0.00002 0.00013 0.00001 0.00013 2.04856 A49 2.11134 0.00001 0.00019 -0.00015 0.00004 2.11138 A50 2.12341 -0.00003 -0.00032 0.00015 -0.00017 2.12324 A51 2.06628 0.00004 0.00025 -0.00007 0.00018 2.06646 A52 2.12229 0.00001 0.00035 -0.00027 0.00007 2.12236 A53 2.09462 -0.00006 -0.00060 0.00034 -0.00026 2.09436 A54 1.92665 0.00019 -0.00096 0.00188 0.00092 1.92757 A55 2.14080 -0.00002 0.00000 0.00000 0.00001 2.14081 A56 2.21567 -0.00017 0.00098 -0.00189 -0.00091 2.21477 A57 1.92158 -0.00001 0.00003 0.00009 0.00012 1.92170 A58 2.10916 0.00003 0.00058 -0.00059 -0.00001 2.10915 A59 2.25239 -0.00002 -0.00062 0.00050 -0.00012 2.25226 A60 2.06886 0.00000 0.00020 -0.00021 -0.00001 2.06885 A61 2.08491 0.00008 0.00023 0.00000 0.00023 2.08514 A62 2.12942 -0.00008 -0.00043 0.00020 -0.00023 2.12919 A63 2.12380 0.00024 -0.00025 0.00117 0.00093 2.12473 A64 2.08313 -0.00017 -0.00004 -0.00061 -0.00066 2.08247 A65 2.07626 -0.00007 0.00029 -0.00056 -0.00027 2.07599 A66 2.00398 -0.00003 -0.00208 0.00298 0.00090 2.00488 A67 2.12219 0.00005 0.00100 -0.00123 -0.00023 2.12196 A68 2.15700 -0.00003 0.00107 -0.00175 -0.00068 2.15632 A69 2.10783 0.00006 -0.00014 0.00033 0.00019 2.10802 A70 2.09973 -0.00008 -0.00023 -0.00007 -0.00030 2.09943 A71 2.07555 0.00002 0.00038 -0.00027 0.00010 2.07566 A72 2.10855 -0.00005 -0.00038 0.00021 -0.00017 2.10838 A73 2.07425 -0.00012 -0.00042 -0.00021 -0.00063 2.07362 A74 2.10037 0.00017 0.00080 0.00000 0.00080 2.10118 A75 2.08887 0.00014 0.00011 0.00033 0.00045 2.08932 A76 2.10114 0.00006 0.00027 0.00016 0.00043 2.10157 A77 2.09316 -0.00020 -0.00038 -0.00049 -0.00087 2.09228 A78 2.08813 0.00021 0.00027 0.00050 0.00076 2.08890 A79 2.10236 -0.00002 0.00014 -0.00007 0.00007 2.10243 A80 2.09269 -0.00020 -0.00040 -0.00043 -0.00083 2.09186 A81 2.09670 -0.00029 -0.00015 -0.00081 -0.00096 2.09574 A82 2.09271 0.00013 -0.00008 0.00050 0.00041 2.09312 A83 2.09378 0.00016 0.00023 0.00031 0.00054 2.09432 A84 3.14233 -0.00008 -0.00084 -0.00133 -0.00217 3.14016 A85 3.14105 0.00000 0.00001 -0.00005 -0.00004 3.14102 D1 0.00582 -0.00002 -0.00070 -0.00044 -0.00114 0.00468 D2 -3.12794 0.00005 0.00053 0.00208 0.00260 -3.12534 D3 -0.00555 0.00004 0.00148 -0.00039 0.00109 -0.00445 D4 3.12530 -0.00001 0.00063 -0.00077 -0.00014 3.12516 D5 -2.84798 -0.00015 -0.00023 0.00043 0.00020 -2.84778 D6 -0.76490 0.00017 0.00124 -0.00009 0.00114 -0.76376 D7 1.34547 0.00008 0.00120 0.00081 0.00202 1.34749 D8 3.00376 -0.00007 -0.00083 -0.00028 -0.00111 3.00265 D9 0.01574 -0.00012 -0.00221 0.00010 -0.00211 0.01362 D10 -1.01672 -0.00006 -0.00466 0.00558 0.00092 -1.01580 D11 1.06168 0.00003 -0.00460 0.00602 0.00142 1.06310 D12 3.12927 0.00003 -0.00428 0.00590 0.00163 3.13090 D13 1.93595 -0.00001 -0.00304 0.00515 0.00211 1.93806 D14 -2.26883 0.00007 -0.00299 0.00559 0.00261 -2.26622 D15 -0.20125 0.00007 -0.00266 0.00547 0.00282 -0.19843 D16 -0.02325 0.00012 0.00233 -0.00018 0.00216 -0.02109 D17 3.12884 0.00004 0.00031 -0.00016 0.00015 3.12899 D18 -2.99094 0.00003 0.00080 0.00018 0.00098 -2.98996 D19 0.16115 -0.00005 -0.00123 0.00020 -0.00103 0.16012 D20 -0.00431 -0.00000 -0.00031 0.00114 0.00083 -0.00348 D21 3.12914 -0.00008 -0.00157 -0.00147 -0.00304 3.12610 D22 -0.00013 0.00004 0.00152 -0.00148 0.00004 -0.00009 D23 -3.12692 0.00001 0.00058 -0.00080 -0.00022 -3.12713 D24 -0.00359 0.00007 0.00147 -0.00004 0.00143 -0.00216 D25 3.13174 0.00002 0.00053 -0.00033 0.00019 3.13193 D26 0.01942 -0.00007 -0.00129 0.00011 -0.00118 0.01824 D27 -3.13323 0.00002 0.00083 0.00011 0.00094 -3.13229 D28 -0.00973 -0.00001 -0.00016 -0.00004 -0.00020 -0.00993 D29 3.13827 0.00005 0.00081 0.00026 0.00107 3.13933 D30 -0.92217 -0.00005 -0.01228 -0.00052 -0.01280 -0.93497 D31 1.23587 -0.00007 -0.01154 -0.00249 -0.01403 1.22185 D32 -2.99831 0.00004 -0.01150 -0.00103 -0.01253 -3.01084 D33 -2.99186 -0.00020 -0.01431 0.00108 -0.01323 -3.00510 D34 -0.83382 -0.00022 -0.01357 -0.00089 -0.01446 -0.84828 D35 1.21518 -0.00011 -0.01353 0.00057 -0.01296 1.20222 D36 1.18360 -0.00004 -0.01235 -0.00140 -0.01374 1.16985 D37 -2.94155 -0.00006 -0.01160 -0.00337 -0.01497 -2.95652 D38 -0.89255 0.00005 -0.01156 -0.00191 -0.01347 -0.90602 D39 1.23477 0.00020 0.00287 0.00700 0.00987 1.24465 D40 -0.84475 0.00003 0.00246 0.00618 0.00864 -0.83611 D41 -2.95498 0.00011 0.00277 0.00642 0.00919 -2.94579 D42 -2.99103 0.00018 0.00502 0.00435 0.00937 -2.98165 D43 1.21264 0.00001 0.00462 0.00352 0.00814 1.22078 D44 -0.89760 0.00008 0.00493 0.00377 0.00869 -0.88890 D45 -0.88718 0.00004 0.00232 0.00673 0.00905 -0.87813 D46 -2.96670 -0.00013 0.00191 0.00590 0.00781 -2.95888 D47 1.20625 -0.00005 0.00223 0.00614 0.00837 1.21462 D48 -3.05469 -0.00010 0.00198 -0.00495 -0.00297 -3.05767 D49 0.07490 -0.00008 0.00248 -0.00359 -0.00112 0.07379 D50 1.15665 0.00016 0.00155 -0.00262 -0.00107 1.15558 D51 -1.99694 0.00018 0.00204 -0.00126 0.00078 -1.99616 D52 -0.95395 -0.00001 0.00297 -0.00505 -0.00207 -0.95602 D53 2.17565 0.00001 0.00347 -0.00369 -0.00022 2.17543 D54 1.11584 0.00005 0.00333 -0.00295 0.00038 1.11622 D55 -0.98295 0.00009 0.00350 -0.00264 0.00086 -0.98209 D56 -3.07496 0.00005 0.00321 -0.00291 0.00030 -3.07466 D57 -1.05338 -0.00002 0.00236 -0.00103 0.00133 -1.05205 D58 3.13102 0.00001 0.00253 -0.00072 0.00181 3.13282 D59 1.03901 -0.00002 0.00224 -0.00099 0.00125 1.04026 D60 -3.12159 -0.00004 0.00234 -0.00218 0.00016 -3.12142 D61 1.06281 -0.00000 0.00251 -0.00187 0.00064 1.06345 D62 -1.02920 -0.00004 0.00223 -0.00214 0.00009 -1.02911 D63 1.88655 0.00012 0.00267 -0.00347 -0.00080 1.88575 D64 -1.24630 0.00020 0.00403 -0.00067 0.00336 -1.24293 D65 -2.22934 -0.00014 0.00297 -0.00581 -0.00283 -2.23218 D66 0.92099 -0.00006 0.00434 -0.00301 0.00133 0.92232 D67 -0.14647 -0.00006 0.00289 -0.00494 -0.00206 -0.14853 D68 3.00386 0.00001 0.00425 -0.00215 0.00211 3.00597 D69 -0.00587 -0.00002 0.00057 -0.00104 -0.00047 -0.00634 D70 3.12648 0.00000 0.00083 -0.00023 0.00060 3.12707 D71 -3.13593 -0.00003 0.00009 -0.00234 -0.00225 -3.13818 D72 -0.00358 -0.00001 0.00035 -0.00154 -0.00119 -0.00477 D73 -3.12864 -0.00000 -0.00113 0.00068 -0.00045 -3.12909 D74 0.01939 0.00001 -0.00148 0.00100 -0.00049 0.01890 D75 0.00168 0.00001 -0.00067 0.00196 0.00129 0.00297 D76 -3.13347 0.00002 -0.00103 0.00228 0.00125 -3.13222 D77 3.13520 0.00002 0.00040 0.00090 0.00130 3.13649 D78 -0.00362 0.00002 0.00038 0.00065 0.00103 -0.00259 D79 0.00266 0.00000 0.00015 0.00011 0.00025 0.00292 D80 -3.13616 -0.00000 0.00013 -0.00014 -0.00001 -3.13616 D81 0.00096 -0.00000 0.00048 -0.00095 -0.00048 0.00048 D82 -3.14046 -0.00001 -0.00008 -0.00046 -0.00054 -3.14100 D83 3.13599 -0.00001 0.00083 -0.00127 -0.00044 3.13555 D84 -0.00543 -0.00002 0.00028 -0.00078 -0.00050 -0.00593 D85 0.00449 -0.00005 -0.00202 0.00112 -0.00089 0.00360 D86 -3.12522 -0.00000 -0.00108 0.00155 0.00047 -3.12475 D87 3.12999 -0.00003 -0.00100 0.00037 -0.00063 3.12936 D88 0.00028 0.00002 -0.00006 0.00079 0.00073 0.00101 D89 -2.95681 0.00000 0.00136 -0.00199 -0.00062 -2.95743 D90 0.18671 -0.00000 0.00215 -0.00299 -0.00083 0.18588 D91 0.20148 -0.00003 0.00031 -0.00121 -0.00090 0.20058 D92 -2.93818 -0.00003 0.00110 -0.00221 -0.00111 -2.93929 D93 -3.14107 0.00000 0.00027 -0.00039 -0.00012 -3.14120 D94 0.00024 0.00001 -0.00037 0.00101 0.00064 0.00088 D95 -0.00227 0.00001 0.00029 -0.00015 0.00014 -0.00213 D96 3.13904 0.00001 -0.00035 0.00125 0.00090 3.13994 D97 3.13933 -0.00000 -0.00058 0.00081 0.00024 3.13957 D98 -0.00197 -0.00001 0.00007 -0.00060 -0.00053 -0.00251 D99 -0.00242 0.00000 -0.00003 0.00032 0.00029 -0.00213 D100 3.13945 -0.00000 0.00061 -0.00109 -0.00048 3.13898 D101 -3.13114 0.00000 0.00084 -0.00088 -0.00004 -3.13118 D102 0.02340 0.00001 0.00085 -0.00047 0.00038 0.02378 D103 0.00853 0.00000 0.00005 0.00012 0.00017 0.00870 D104 -3.12011 0.00001 0.00007 0.00053 0.00059 -3.11952 D105 3.13304 -0.00001 -0.00084 0.00078 -0.00006 3.13298 D106 -0.00475 -0.00001 -0.00078 0.00050 -0.00028 -0.00503 D107 -0.00667 -0.00001 -0.00007 -0.00020 -0.00027 -0.00694 D108 3.13872 -0.00001 -0.00001 -0.00048 -0.00049 3.13823 D109 -0.00466 0.00000 0.00007 -0.00005 0.00003 -0.00464 D110 -3.13961 0.00000 -0.00012 0.00027 0.00015 -3.13946 D111 3.12416 -0.00001 0.00005 -0.00044 -0.00039 3.12377 D112 -0.01079 -0.00001 -0.00014 -0.00013 -0.00027 -0.01106 D113 0.00099 0.00000 -0.00004 0.00020 0.00016 0.00114 D114 -3.13821 -0.00000 0.00020 -0.00028 -0.00008 -3.13829 D115 3.13872 0.00001 -0.00010 0.00048 0.00038 3.13910 D116 -0.00047 0.00000 0.00014 0.00000 0.00014 -0.00033 D117 -0.00116 -0.00000 -0.00018 0.00004 -0.00014 -0.00130 D118 -3.14002 -0.00000 -0.00050 0.00062 0.00013 -3.13989 D119 3.13382 -0.00000 0.00002 -0.00027 -0.00025 3.13356 D120 -0.00504 -0.00000 -0.00030 0.00031 0.00001 -0.00503 D121 0.00299 0.00000 0.00017 -0.00012 0.00005 0.00304 D122 -3.14134 -0.00000 0.00048 -0.00070 -0.00022 -3.14156 D123 -3.14099 0.00001 -0.00008 0.00036 0.00028 -3.14071 D124 -0.00213 0.00000 0.00024 -0.00022 0.00002 -0.00212 Item Value Threshold Converged? Maximum Force 0.000477 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.082658 0.000006 NO RMS Displacement 0.019029 0.000004 NO Predicted change in Energy=-1.452442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762128 -1.640632 2.629398 2 9 0 -3.563319 -1.005016 1.754005 3 9 0 -6.951681 -0.899152 -1.481020 4 8 0 -0.765704 0.266603 -1.207395 5 7 0 -2.133628 1.986765 0.759874 6 7 0 1.554533 -1.070302 0.260127 7 7 0 -1.855327 2.696405 -0.355133 8 7 0 -3.730251 3.478083 0.627131 9 7 0 8.607257 0.941544 -1.743452 10 6 0 -1.494369 -0.217659 -0.103113 11 6 0 -0.874512 -1.584721 0.308994 12 6 0 -1.372573 0.796670 1.062502 13 6 0 -2.969109 -0.417144 -0.466266 14 6 0 -0.806671 -2.542345 -0.881761 15 6 0 0.488494 -1.410116 0.916859 16 6 0 -3.933365 -0.795141 0.468725 17 6 0 -3.413915 -0.211777 -1.773402 18 6 0 2.654786 -0.967908 1.079685 19 6 0 -5.273818 -0.963519 0.159914 20 6 0 -4.748644 -0.369594 -2.135371 21 6 0 -3.258075 2.454565 1.321296 22 6 0 2.411906 -1.239979 2.403711 23 6 0 -5.658442 -0.743102 -1.156087 24 6 0 3.940796 -0.572803 0.493012 25 6 0 -2.841369 3.578744 -0.388734 26 6 0 5.140049 -0.658475 1.217108 27 6 0 3.976374 -0.094267 -0.825844 28 6 0 6.341763 -0.268390 0.647639 29 6 0 5.172682 0.296996 -1.407050 30 6 0 6.362956 0.213042 -0.670237 31 6 0 7.599512 0.614499 -1.262621 32 1 0 -1.534218 -2.005552 1.074696 33 1 0 -0.321487 1.068710 1.183900 34 1 0 -1.748137 0.389195 1.999703 35 1 0 -0.136048 -2.145991 -1.645627 36 1 0 -1.798673 -2.678246 -1.320621 37 1 0 -0.432838 -3.517871 -0.560078 38 1 0 -0.973747 1.217768 -1.282761 39 1 0 -2.681011 0.073985 -2.519732 40 1 0 -5.989293 -1.253605 0.920608 41 1 0 -5.084175 -0.208150 -3.154041 42 1 0 -3.680920 2.030426 2.220895 43 1 0 3.096008 -1.215909 3.240576 44 1 0 -2.910782 4.320660 -1.172065 45 1 0 5.140664 -1.044616 2.231395 46 1 0 3.048638 -0.031944 -1.384533 47 1 0 7.265790 -0.339032 1.212321 48 1 0 5.193360 0.669118 -2.426350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458677 0.000000 3 F 8.772011 4.685893 0.000000 4 O 4.548934 4.267734 6.300807 0.000000 5 N 5.003851 3.461656 6.046798 2.949630 0.000000 6 N 2.562544 5.331824 8.684272 3.053594 4.816423 7 N 5.879489 4.589795 6.337861 2.795991 1.350660 8 N 7.098717 4.625569 5.829417 4.740003 2.188803 9 N 9.345347 12.811877 15.669639 9.412507 11.078164 10 C 3.818802 2.889528 5.669684 1.408865 2.452118 11 C 2.840069 3.107056 6.372295 2.395553 3.813682 12 C 3.598965 2.919523 6.361742 2.408670 1.444685 13 C 5.000219 2.372401 4.137987 2.423175 2.824929 14 C 3.949993 4.112146 6.389080 2.828057 4.996860 15 C 1.749515 4.157175 7.833717 2.982760 4.294062 16 C 5.237463 1.353856 3.594796 3.737747 3.326082 17 C 6.234228 3.618584 3.615766 2.749951 3.590294 18 C 2.536991 6.254671 9.942140 4.295871 5.635714 19 C 6.556636 2.338516 2.347771 4.868863 4.350278 20 C 7.395077 4.115338 2.358385 4.138804 4.557761 21 C 5.885898 3.499873 5.722160 4.170535 1.341049 22 C 1.712666 6.015034 10.143178 5.040544 5.811708 23 C 7.507275 3.595383 1.342535 4.996101 4.852566 24 C 3.975970 7.621591 11.074717 5.074163 6.597061 25 C 7.023973 5.111106 6.175703 3.993603 2.086768 26 C 4.703764 8.726796 12.391439 6.450729 7.753240 27 C 4.966017 8.020726 10.977226 4.771071 6.646602 28 C 6.078055 9.993863 13.477563 7.365015 8.771006 29 C 6.284927 9.381109 12.183449 5.941819 7.805962 30 C 6.759658 10.290361 13.385586 7.149070 8.796774 31 C 8.184330 11.676115 14.631339 8.372630 10.035318 32 H 2.797046 2.362156 6.091364 3.310777 4.049320 33 H 3.256412 3.890351 7.411731 2.561054 2.075205 34 H 3.289095 2.301972 6.391568 3.356439 2.058642 35 H 4.397493 4.960394 6.930697 2.531625 5.182319 36 H 4.820476 3.920076 5.453842 3.122816 5.118884 37 H 3.889052 4.633501 7.085276 3.853838 5.910666 38 H 5.146717 4.568216 6.344790 0.976563 2.471647 39 H 6.427181 4.495280 4.501616 2.329749 3.835906 40 H 6.975057 2.577149 2.611445 5.841687 5.039046 41 H 8.347421 5.199704 2.600781 4.760674 5.370486 42 H 5.777908 3.073390 5.743212 4.833501 2.128521 43 H 2.449679 6.826492 11.106298 6.074135 6.615141 44 H 7.967333 6.111507 6.608385 4.586718 3.127847 45 H 4.436803 8.717154 12.650217 6.959149 8.016855 46 H 4.891590 7.383445 10.038314 3.830106 5.960666 47 H 6.782323 10.863082 14.481171 8.409918 9.693456 48 H 7.108540 9.846700 12.282310 6.095762 8.097713 6 7 8 9 10 6 N 0.000000 7 N 5.117985 0.000000 8 N 6.982223 2.256370 0.000000 9 N 7.602812 10.699188 12.816700 0.000000 10 C 3.186651 2.947130 4.380746 10.299383 0.000000 11 C 2.483400 4.441970 5.821378 10.024893 1.556571 12 C 3.563333 2.419036 3.596967 10.367804 1.549953 13 C 4.627916 3.308632 4.116752 11.725591 1.531840 14 C 3.007674 5.368568 6.860731 10.074822 2.546249 15 C 1.297386 4.896425 6.463455 8.861256 2.528645 16 C 5.498750 4.145827 4.280980 12.852120 2.570834 17 C 5.436707 3.591407 4.413354 12.076407 2.544515 18 C 1.375760 5.985567 7.793609 6.859156 4.379197 19 C 6.829922 5.034521 4.725327 14.139883 3.861312 20 C 6.779340 4.576121 4.844911 13.425825 3.839722 21 C 6.059040 2.199228 1.323784 12.347793 3.504337 22 C 2.314915 6.427723 7.946222 7.767907 4.752714 23 C 7.357971 5.189935 4.971538 14.376828 4.327164 24 C 2.448671 6.708361 8.675980 5.391741 5.479280 25 C 6.431066 1.323605 1.353598 11.826289 4.038399 26 C 3.733810 7.915962 9.805173 4.831822 6.778850 27 C 2.827948 6.482142 8.617708 4.833216 5.519655 28 C 4.869373 8.774271 10.746252 3.509091 7.872176 29 C 4.211886 7.500440 9.670544 3.510686 6.812832 30 C 5.062951 8.591074 10.687211 2.592179 7.889530 31 C 6.457483 9.723778 11.837855 1.163488 9.205195 32 H 3.328453 4.925030 5.923945 10.930546 2.141351 33 H 2.991351 2.714900 4.211264 9.397235 2.164902 34 H 4.007978 3.298479 3.918413 11.024994 2.203295 35 H 2.765334 5.298122 7.050811 9.272961 2.818306 36 H 4.040822 5.460975 6.739816 11.025654 2.762139 37 H 3.257757 6.378300 7.824690 10.149388 3.496722 38 H 3.742722 1.955517 4.044135 9.596049 1.929525 39 H 5.193924 3.499190 4.753056 11.348139 2.707993 40 H 7.574902 5.858308 5.251502 14.999172 4.724990 41 H 7.514806 5.166797 5.451485 13.811838 4.711153 42 H 6.392895 3.226801 2.153655 12.957662 3.903320 43 H 3.358634 7.262992 8.686856 7.737506 5.766136 44 H 7.145116 2.102276 2.149086 12.017076 4.872907 45 H 4.092296 8.344415 10.085713 5.635734 7.082192 46 H 2.452640 5.705473 7.894328 5.654621 4.723922 47 H 5.836085 9.739896 11.654430 3.489412 8.859203 48 H 4.846008 7.621274 9.840979 3.492171 7.135090 11 12 13 14 15 11 C 0.000000 12 C 2.546931 0.000000 13 C 2.520238 2.521786 0.000000 14 C 1.529556 3.905051 3.060270 0.000000 15 C 1.502589 2.890447 3.854095 2.488861 0.000000 16 C 3.163152 3.073124 1.395307 3.827891 4.486854 17 C 3.559482 3.636811 1.395934 3.608918 4.889000 18 C 3.664746 4.397004 5.858455 4.278762 2.216952 19 C 4.445448 4.374088 2.449962 4.851101 5.828950 20 C 4.739235 4.794207 2.440270 4.672423 6.150318 21 C 4.798120 2.524026 3.394936 5.985979 5.397787 22 C 3.912445 4.502117 6.153791 4.780138 2.437045 23 C 5.073536 5.065739 2.795463 5.181912 6.521261 24 C 4.923924 5.516490 6.977910 5.320483 3.577587 25 C 5.569266 3.464590 3.998681 6.469220 6.138509 26 C 6.152849 6.674998 8.285556 6.581618 4.721449 27 C 5.200039 5.742025 6.962276 5.373428 4.115067 28 C 7.343162 7.798553 9.378446 7.655719 5.969654 29 C 6.561571 7.013467 8.227018 6.640064 5.500582 30 C 7.521422 7.948673 9.355542 7.683778 6.297842 31 C 8.894697 9.270258 10.648672 8.987471 7.708163 32 H 1.094810 2.806906 2.637521 2.155271 2.114431 33 H 2.848156 1.092485 3.455533 4.188326 2.621442 34 H 2.741908 1.088775 2.867396 4.217003 3.067995 35 H 2.163538 4.185953 3.522221 1.091020 2.738230 36 H 2.169220 4.235076 2.685596 1.093222 3.441744 37 H 2.165048 4.704374 4.006992 1.093107 2.733648 38 H 3.224511 2.415915 2.705747 3.785124 3.725889 39 H 3.743853 3.881583 2.130946 3.611272 4.904945 40 H 5.161850 5.053500 3.427039 5.636395 6.479679 41 H 5.622173 5.706566 3.426561 5.376688 7.005113 42 H 4.959897 2.862254 3.703797 6.228805 5.560743 43 H 4.949265 5.363087 7.152926 5.829579 3.498071 44 H 6.419770 4.447233 4.790442 7.184176 6.982870 45 H 6.337955 6.868690 8.569686 6.877915 4.848121 46 H 4.546455 5.120711 6.099580 4.627991 3.708113 47 H 8.284459 8.713988 10.371929 8.625798 6.867770 48 H 7.027159 7.436385 8.464501 6.978511 6.134820 16 17 18 19 20 16 C 0.000000 17 C 2.374295 0.000000 18 C 6.618674 6.748405 0.000000 19 C 1.385832 2.786048 7.981777 0.000000 20 C 2.761718 1.391916 8.093537 2.428350 0.000000 21 C 3.426876 4.087887 6.836199 4.134649 4.705977 22 C 6.648648 7.241937 1.373338 8.011330 8.522576 23 C 2.370361 2.387737 8.611560 1.388660 1.387889 24 C 7.877337 7.704462 1.467691 9.228907 9.080532 25 C 4.588961 4.075926 7.282583 5.181696 4.719938 26 C 9.105251 9.072651 2.508220 10.471836 10.445517 27 C 8.045565 7.451714 2.478081 9.343092 8.827039 28 C 10.290176 10.051760 3.777537 11.646579 11.434706 29 C 9.361164 8.609454 3.758143 10.638310 9.970331 30 C 10.408069 9.848078 4.267013 11.725526 11.222911 31 C 11.746996 11.056184 5.695677 13.047467 12.418015 32 H 2.754670 3.855198 4.315609 3.988392 4.828398 33 H 4.126872 4.466362 3.607890 5.450145 5.717167 34 H 2.919206 4.168010 4.698286 4.200605 5.165040 35 H 4.551362 3.808139 4.074796 5.572692 4.967039 36 H 3.362254 2.982865 5.340414 4.148362 3.833539 37 H 4.552514 4.614025 4.327189 5.520706 5.569504 38 H 3.984827 2.870322 4.850214 5.032885 4.182883 39 H 3.354795 1.084351 6.520128 3.870344 2.149326 40 H 2.154351 3.869841 8.650261 1.083841 3.414629 41 H 3.846214 2.167014 8.853993 3.404239 1.084590 42 H 3.334315 4.588374 7.101657 3.968460 5.086963 43 H 7.567846 8.278125 2.219377 8.922341 9.547545 44 H 5.468938 4.599754 8.000929 5.939751 5.128760 45 H 9.247013 9.482238 2.740786 10.618806 10.831561 46 H 7.263980 6.476739 2.665243 8.515658 7.840623 47 H 11.233078 11.089943 4.655582 12.599179 12.472153 48 H 9.686207 8.676837 4.627795 10.904865 10.000352 21 22 23 24 25 21 C 0.000000 22 C 6.853463 0.000000 23 C 4.703644 8.834567 0.000000 24 C 7.853327 2.536415 9.741350 0.000000 25 C 2.088451 7.656026 5.215658 8.000661 0.000000 26 C 8.957140 3.031326 11.056520 1.403518 9.178006 27 C 7.965175 3.766994 9.662284 1.403440 7.756526 28 C 10.001259 4.412658 12.144286 2.425122 10.010215 29 C 9.120123 4.950361 10.883843 2.425764 8.719624 30 C 10.077443 5.212602 12.069145 2.799564 9.804427 31 C 11.311484 6.617578 13.327707 4.228255 10.888637 32 H 4.788020 4.233707 4.855863 5.689191 5.919006 33 H 3.250080 3.780135 6.102564 4.619410 3.888863 34 H 2.646866 4.485910 5.150883 5.963180 4.131950 35 H 6.301968 4.869298 5.718792 4.865116 6.455318 36 H 5.954437 5.802433 4.320841 6.376806 6.411361 37 H 6.869609 4.697383 5.946554 5.376905 7.496155 38 H 3.678170 5.576131 5.080101 5.523789 3.140304 39 H 4.555618 7.204485 3.375241 7.303649 4.104900 40 H 4.622837 8.531115 2.163964 9.962579 5.914001 41 H 5.518454 9.388531 2.146573 9.740846 5.197853 42 H 1.080727 6.917478 4.796568 8.237289 3.148381 43 H 7.584879 1.081165 9.807884 2.945566 8.450624 44 H 3.133651 8.487513 5.761213 8.582690 1.081140 45 H 9.143925 2.741164 11.321954 2.164316 9.589233 46 H 7.299237 4.026856 8.739060 2.147941 6.980033 47 H 10.888884 5.078515 13.145661 3.409933 10.957509 48 H 9.415913 5.891572 11.016784 3.410858 8.784911 26 27 28 29 30 26 C 0.000000 27 C 2.417876 0.000000 28 C 1.385849 2.792227 0.000000 29 C 2.792883 1.386376 2.430670 0.000000 30 C 2.411870 2.411312 1.403219 1.402389 0.000000 31 C 3.717321 3.717560 2.451636 2.451770 1.428691 32 H 6.810340 6.134467 8.076582 7.512875 8.386435 33 H 5.728233 4.884998 6.817207 6.123272 6.989404 34 H 7.011218 6.402147 8.228425 7.714416 8.541045 35 H 6.184267 4.668365 7.123657 5.848736 6.982368 36 H 7.659335 6.346095 8.714823 7.580193 8.683014 37 H 6.510885 5.588636 7.610055 6.833186 7.753365 38 H 6.866450 5.141392 7.710498 6.216257 7.430469 39 H 8.698820 6.871561 9.568694 7.935256 9.232188 40 H 11.149186 10.183746 12.373362 11.507043 12.540330 41 H 11.128545 9.355588 12.041946 10.416826 11.721071 42 H 9.276167 8.510646 10.402589 9.723839 10.608533 43 H 2.929720 4.309164 4.260991 5.310545 5.292383 44 H 9.762982 8.188063 10.487148 9.032579 10.155125 45 H 1.085303 3.406676 2.133881 3.878045 3.390453 46 H 3.396334 1.084764 3.876893 2.149481 3.399256 47 H 2.149614 3.877407 1.085211 3.412732 2.159611 48 H 3.878161 2.150681 3.412793 1.085299 2.158678 31 32 33 34 35 31 C 0.000000 32 H 9.785333 0.000000 33 H 8.302651 3.306618 0.000000 34 H 9.903135 2.576084 1.778372 0.000000 35 H 8.222280 3.061823 4.286597 4.723815 0.000000 36 H 9.958485 2.501999 4.742824 4.520652 1.775739 37 H 9.060282 2.484479 4.908216 4.852593 1.774418 38 H 8.594481 4.032558 2.555793 3.472864 3.485438 39 H 10.371193 4.308077 4.502635 4.625463 3.488437 40 H 13.889274 4.520715 6.130782 4.674466 6.453092 41 H 12.850298 5.806468 6.567443 6.168229 5.523994 42 H 11.890664 4.712878 3.645003 2.545234 6.705115 43 H 6.626517 5.172384 4.596594 5.251844 5.931797 44 H 11.144959 6.853015 4.778096 5.183461 7.052728 45 H 4.583312 6.842177 5.949663 7.040247 6.639880 46 H 4.598175 5.562868 4.377903 5.885530 3.831395 47 H 2.673187 8.957475 7.716821 9.077509 8.137578 48 H 2.673353 8.041858 6.603568 8.237274 6.077577 36 37 38 39 40 36 H 0.000000 37 H 1.774514 0.000000 38 H 3.982569 4.820906 0.000000 39 H 3.129084 4.668614 2.398560 0.000000 40 H 4.961250 6.180091 6.009844 4.954106 0.000000 41 H 4.500814 6.270394 4.736091 2.501429 4.302904 42 H 6.185207 7.004817 4.501645 5.225039 4.219501 43 H 6.848419 5.674219 6.553340 8.259475 9.376906 44 H 7.088267 8.243622 3.659549 4.461305 6.702905 45 H 7.964920 6.706209 7.406328 9.219711 11.208826 46 H 5.522990 4.995207 4.213278 5.841984 9.406930 47 H 9.698052 8.515592 8.748659 10.631917 13.289799 48 H 7.830453 7.257269 6.296190 7.897380 11.830076 41 42 43 44 45 41 H 0.000000 42 H 5.989181 0.000000 43 H 10.431784 7.583218 0.000000 44 H 5.400184 4.165389 9.284747 0.000000 45 H 11.586628 9.342181 2.286571 10.256486 0.000000 46 H 8.324954 7.908188 4.774480 7.382749 4.298490 47 H 13.099767 11.245533 4.719091 11.443804 2.460188 48 H 10.340545 10.109544 6.329792 8.976865 4.963290 46 47 48 46 H 0.000000 47 H 4.962089 0.000000 48 H 2.485297 4.307117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866344 0.0628901 0.0602229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8497143141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7953995981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000595 0.000071 -0.002400 Rot= 1.000000 -0.000074 0.000078 -0.000018 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 812 242. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097267 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030386 -0.000000855 -0.000049709 2 9 0.000144795 0.000129590 0.000036614 3 9 0.000080749 0.000027652 0.000037068 4 8 -0.000039191 0.000359534 0.000050852 5 7 0.000019852 -0.000089739 0.000084998 6 7 -0.000028278 -0.000155815 0.000161122 7 7 -0.000119713 -0.000041028 0.000003631 8 7 0.000366968 -0.000274667 -0.000075225 9 7 -0.000125667 -0.000025080 0.000001786 10 6 0.000016243 -0.000051011 0.000077346 11 6 0.000021514 0.000103595 -0.000151041 12 6 -0.000181005 0.000022043 -0.000020139 13 6 -0.000049866 0.000002227 -0.000009910 14 6 -0.000009221 -0.000093245 -0.000078611 15 6 -0.000013625 0.000123182 0.000025747 16 6 0.000005140 0.000008335 0.000018142 17 6 -0.000019967 0.000048797 0.000004162 18 6 -0.000065893 0.000079818 0.000019897 19 6 0.000066277 0.000018069 0.000007005 20 6 -0.000002730 -0.000028750 0.000042750 21 6 -0.000078500 -0.000126158 0.000265455 22 6 0.000101486 -0.000008152 0.000003404 23 6 -0.000113041 -0.000031136 -0.000101815 24 6 0.000086343 -0.000052510 0.000021119 25 6 0.000037556 0.000329737 -0.000330546 26 6 0.000021029 0.000052742 -0.000070571 27 6 0.000007792 0.000039954 -0.000103543 28 6 -0.000122045 -0.000036421 0.000024030 29 6 -0.000011650 -0.000052804 0.000130983 30 6 -0.000022020 0.000032418 -0.000114173 31 6 0.000186597 0.000030258 0.000027842 32 1 0.000001832 -0.000040701 0.000023579 33 1 0.000026533 -0.000043023 0.000031436 34 1 -0.000116923 -0.000100213 0.000041016 35 1 -0.000001009 0.000016004 0.000036280 36 1 0.000015764 -0.000019761 -0.000001754 37 1 0.000009356 -0.000003758 -0.000021657 38 1 -0.000078585 -0.000146511 -0.000087685 39 1 0.000017009 -0.000004687 0.000025046 40 1 -0.000001962 -0.000002722 -0.000003762 41 1 -0.000011362 0.000001879 0.000003769 42 1 -0.000027943 -0.000027692 0.000032919 43 1 0.000028989 -0.000004145 -0.000012396 44 1 0.000002799 0.000036370 -0.000035631 45 1 -0.000010613 -0.000013121 0.000039010 46 1 -0.000019174 -0.000008945 0.000019802 47 1 0.000025667 0.000006541 -0.000005660 48 1 0.000010080 0.000013905 -0.000022982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366968 RMS 0.000090438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423941 RMS 0.000084361 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= -5.91D-06 DEPred=-1.45D-05 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.05D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00252 0.00378 0.00554 0.00691 0.00737 Eigenvalues --- 0.01016 0.01187 0.01283 0.01469 0.01680 Eigenvalues --- 0.01695 0.01713 0.01764 0.01800 0.01835 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02171 0.02178 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02346 0.02393 0.02480 Eigenvalues --- 0.02506 0.02564 0.02616 0.03917 0.04804 Eigenvalues --- 0.04918 0.05461 0.05509 0.05634 0.05679 Eigenvalues --- 0.05941 0.06400 0.07406 0.09126 0.12598 Eigenvalues --- 0.14627 0.15648 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16035 0.16811 Eigenvalues --- 0.17084 0.18446 0.20034 0.21898 0.22299 Eigenvalues --- 0.22492 0.22579 0.22698 0.23403 0.23650 Eigenvalues --- 0.24043 0.24172 0.24612 0.24742 0.24883 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25322 Eigenvalues --- 0.26388 0.27569 0.28219 0.29219 0.29304 Eigenvalues --- 0.29776 0.32105 0.32925 0.33963 0.34294 Eigenvalues --- 0.34440 0.34453 0.34499 0.34797 0.35260 Eigenvalues --- 0.35286 0.35345 0.35350 0.35425 0.35444 Eigenvalues --- 0.35543 0.35703 0.35873 0.35882 0.35984 Eigenvalues --- 0.36798 0.39451 0.40860 0.41511 0.42258 Eigenvalues --- 0.42763 0.43060 0.43785 0.44979 0.45426 Eigenvalues --- 0.46374 0.46629 0.47028 0.47385 0.47522 Eigenvalues --- 0.47696 0.47898 0.48048 0.49015 0.51950 Eigenvalues --- 0.52553 0.52797 0.55000 0.56179 0.59809 Eigenvalues --- 0.61275 0.65069 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.87105664D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66546 -0.04356 -0.08406 0.19234 0.26982 Iteration 1 RMS(Cart)= 0.00673753 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30610 -0.00000 0.00180 -0.00175 0.00004 3.30615 R2 3.23647 0.00009 0.00156 -0.00148 0.00007 3.23654 R3 2.55842 0.00005 0.00168 -0.00163 0.00004 2.55846 R4 2.53702 -0.00009 -0.00212 0.00205 -0.00007 2.53696 R5 2.66237 0.00004 -0.00216 0.00217 0.00000 2.66237 R6 1.84544 -0.00012 -0.00018 0.00014 -0.00004 1.84539 R7 2.55238 0.00020 -0.00022 0.00033 0.00011 2.55249 R8 2.73006 -0.00025 -0.00124 0.00109 -0.00014 2.72991 R9 2.53422 -0.00012 0.00135 -0.00139 -0.00004 2.53418 R10 2.45170 -0.00011 -0.00169 0.00164 -0.00005 2.45165 R11 2.59981 -0.00003 -0.00071 0.00072 0.00001 2.59982 R12 2.50125 -0.00008 0.00026 -0.00029 -0.00004 2.50122 R13 2.50159 0.00006 -0.00196 0.00199 0.00003 2.50162 R14 2.55793 0.00005 -0.00069 0.00072 0.00003 2.55796 R15 2.19867 -0.00012 -0.00042 0.00040 -0.00002 2.19866 R16 2.94149 0.00002 0.00059 -0.00048 0.00011 2.94160 R17 2.92899 -0.00023 -0.00025 0.00009 -0.00016 2.92883 R18 2.89476 -0.00015 -0.00017 0.00009 -0.00008 2.89468 R19 2.89044 0.00011 0.00003 0.00006 0.00010 2.89054 R20 2.83948 0.00007 -0.00044 0.00049 0.00005 2.83953 R21 2.06889 0.00003 0.00074 -0.00073 0.00000 2.06889 R22 2.06450 0.00002 0.00020 -0.00019 0.00001 2.06451 R23 2.05749 0.00011 0.00014 -0.00008 0.00006 2.05755 R24 2.63675 -0.00018 -0.00069 0.00059 -0.00010 2.63665 R25 2.63793 -0.00005 -0.00016 0.00017 0.00001 2.63794 R26 2.06173 -0.00002 -0.00018 0.00017 -0.00002 2.06171 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06567 0.00000 0.00005 -0.00005 -0.00000 2.06567 R29 2.61884 -0.00004 -0.00034 0.00031 -0.00003 2.61881 R30 2.63034 0.00002 -0.00042 0.00042 -0.00000 2.63034 R31 2.04913 -0.00001 0.00016 -0.00017 -0.00001 2.04912 R32 2.59523 -0.00004 -0.00021 0.00018 -0.00003 2.59520 R33 2.77353 0.00003 0.00004 -0.00000 0.00003 2.77356 R34 2.62419 0.00006 0.00034 -0.00029 0.00005 2.62424 R35 2.04816 -0.00000 -0.00006 0.00006 0.00000 2.04817 R36 2.62273 0.00001 0.00022 -0.00019 0.00003 2.62276 R37 2.04958 0.00000 0.00000 0.00000 0.00001 2.04959 R38 2.04228 0.00005 0.00014 -0.00011 0.00003 2.04231 R39 2.04311 0.00001 -0.00010 0.00012 0.00001 2.04312 R40 2.65227 -0.00005 -0.00087 0.00085 -0.00002 2.65225 R41 2.65212 0.00003 -0.00034 0.00040 0.00006 2.65218 R42 2.04306 0.00005 -0.00007 0.00010 0.00004 2.04310 R43 2.61887 -0.00006 -0.00008 0.00004 -0.00004 2.61884 R44 2.05093 0.00004 0.00042 -0.00039 0.00002 2.05095 R45 2.61987 -0.00002 -0.00006 0.00003 -0.00003 2.61984 R46 2.04991 0.00000 0.00024 -0.00025 -0.00001 2.04990 R47 2.65170 0.00002 -0.00046 0.00049 0.00003 2.65173 R48 2.05075 0.00002 0.00014 -0.00013 0.00002 2.05077 R49 2.65013 -0.00003 -0.00042 0.00041 -0.00000 2.65013 R50 2.05092 0.00002 0.00016 -0.00014 0.00002 2.05094 R51 2.69984 0.00004 0.00066 -0.00066 0.00000 2.69984 A1 1.56164 0.00004 -0.00096 0.00101 0.00005 1.56170 A2 1.85990 0.00002 0.00110 -0.00097 0.00013 1.86003 A3 2.09116 -0.00025 -0.00073 0.00054 -0.00018 2.09098 A4 1.91250 0.00008 -0.00057 0.00062 0.00005 1.91255 A5 2.26708 0.00017 0.00120 -0.00107 0.00013 2.26721 A6 1.95528 0.00012 0.00118 -0.00107 0.00011 1.95539 A7 1.79025 0.00016 -0.00025 0.00047 0.00022 1.79048 A8 1.78934 0.00040 0.00023 0.00021 0.00044 1.78979 A9 1.87909 0.00004 0.00045 -0.00016 0.00029 1.87938 A10 1.90061 0.00004 -0.00032 0.00042 0.00011 1.90072 A11 1.93571 0.00002 0.00004 0.00010 0.00014 1.93584 A12 1.92235 -0.00004 0.00021 -0.00034 -0.00013 1.92222 A13 1.90898 0.00009 -0.00195 0.00200 0.00004 1.90902 A14 1.91682 -0.00015 0.00155 -0.00199 -0.00044 1.91638 A15 1.94057 0.00008 -0.00105 0.00119 0.00015 1.94072 A16 1.94580 -0.00006 -0.00077 0.00075 -0.00001 1.94579 A17 1.85751 -0.00000 -0.00029 0.00025 -0.00004 1.85747 A18 1.92565 0.00001 -0.00030 0.00034 0.00005 1.92570 A19 1.90768 -0.00001 0.00188 -0.00189 -0.00001 1.90767 A20 1.88423 -0.00001 0.00064 -0.00079 -0.00015 1.88408 A21 1.91789 -0.00026 0.00053 -0.00077 -0.00025 1.91765 A22 1.90179 -0.00000 0.00021 -0.00036 -0.00015 1.90164 A23 1.88273 0.00020 0.00106 -0.00073 0.00033 1.88306 A24 1.89877 0.00007 -0.00216 0.00213 -0.00003 1.89875 A25 1.95553 -0.00000 -0.00001 -0.00000 -0.00001 1.95552 A26 1.90648 -0.00001 0.00041 -0.00032 0.00010 1.90657 A27 2.14329 -0.00042 0.00123 -0.00159 -0.00036 2.14293 A28 2.10551 0.00031 -0.00117 0.00144 0.00027 2.10579 A29 2.03434 0.00011 -0.00004 0.00012 0.00008 2.03442 A30 1.92290 -0.00006 -0.00270 0.00260 -0.00009 1.92281 A31 1.92847 0.00004 0.00018 -0.00012 0.00006 1.92854 A32 1.92283 0.00003 0.00059 -0.00056 0.00003 1.92285 A33 1.89849 0.00001 0.00083 -0.00080 0.00002 1.89852 A34 1.89656 0.00000 0.00050 -0.00052 -0.00001 1.89655 A35 1.89391 -0.00002 0.00065 -0.00066 -0.00001 1.89390 A36 1.98394 -0.00009 -0.00009 -0.00002 -0.00010 1.98384 A37 2.12065 0.00010 0.00081 -0.00072 0.00009 2.12074 A38 2.17853 -0.00001 -0.00077 0.00078 0.00001 2.17854 A39 2.08204 -0.00020 -0.00003 -0.00014 -0.00017 2.08187 A40 2.04552 0.00020 -0.00007 0.00024 0.00017 2.04569 A41 2.15560 -0.00001 0.00011 -0.00011 -0.00000 2.15560 A42 2.13221 -0.00007 -0.00016 0.00009 -0.00007 2.13214 A43 2.05770 0.00001 -0.00246 0.00242 -0.00003 2.05767 A44 2.09326 0.00007 0.00262 -0.00252 0.00010 2.09336 A45 2.00219 -0.00001 -0.00050 0.00048 -0.00001 2.00218 A46 2.07448 -0.00001 -0.00118 0.00120 0.00002 2.07450 A47 2.20640 0.00002 0.00167 -0.00167 -0.00001 2.20640 A48 2.04856 -0.00002 0.00054 -0.00055 -0.00001 2.04855 A49 2.11138 0.00001 0.00042 -0.00040 0.00002 2.11140 A50 2.12324 0.00000 -0.00096 0.00095 -0.00001 2.12323 A51 2.06646 0.00000 0.00075 -0.00073 0.00002 2.06648 A52 2.12236 0.00001 0.00074 -0.00072 0.00002 2.12238 A53 2.09436 -0.00001 -0.00148 0.00145 -0.00004 2.09433 A54 1.92757 -0.00028 0.00032 -0.00062 -0.00030 1.92728 A55 2.14081 0.00014 -0.00030 0.00041 0.00012 2.14093 A56 2.21477 0.00014 -0.00001 0.00019 0.00018 2.21495 A57 1.92170 -0.00007 0.00037 -0.00042 -0.00005 1.92165 A58 2.10915 0.00006 0.00086 -0.00078 0.00008 2.10923 A59 2.25226 0.00001 -0.00124 0.00121 -0.00003 2.25223 A60 2.06885 -0.00000 0.00046 -0.00046 0.00000 2.06886 A61 2.08514 0.00002 0.00074 -0.00072 0.00001 2.08515 A62 2.12919 -0.00002 -0.00119 0.00118 -0.00001 2.12918 A63 2.12473 -0.00000 0.00097 -0.00102 -0.00005 2.12468 A64 2.08247 -0.00000 -0.00122 0.00124 0.00002 2.08249 A65 2.07599 0.00001 0.00025 -0.00022 0.00003 2.07601 A66 2.00488 -0.00035 0.00027 -0.00069 -0.00042 2.00446 A67 2.12196 0.00017 0.00010 0.00009 0.00019 2.12215 A68 2.15632 0.00018 -0.00038 0.00060 0.00023 2.15654 A69 2.10802 -0.00000 -0.00005 0.00003 -0.00002 2.10800 A70 2.09943 -0.00001 -0.00072 0.00070 -0.00001 2.09942 A71 2.07566 0.00001 0.00075 -0.00073 0.00003 2.07569 A72 2.10838 -0.00003 -0.00089 0.00085 -0.00003 2.10835 A73 2.07362 -0.00001 -0.00160 0.00158 -0.00002 2.07360 A74 2.10118 0.00005 0.00249 -0.00244 0.00005 2.10123 A75 2.08932 0.00003 0.00065 -0.00064 0.00001 2.08933 A76 2.10157 0.00000 0.00105 -0.00105 0.00001 2.10157 A77 2.09228 -0.00003 -0.00170 0.00168 -0.00002 2.09226 A78 2.08890 0.00004 0.00135 -0.00133 0.00002 2.08891 A79 2.10243 -0.00001 0.00034 -0.00034 0.00000 2.10243 A80 2.09186 -0.00003 -0.00169 0.00167 -0.00002 2.09184 A81 2.09574 -0.00004 -0.00132 0.00131 -0.00001 2.09573 A82 2.09312 -0.00000 0.00021 -0.00023 -0.00002 2.09310 A83 2.09432 0.00004 0.00110 -0.00108 0.00003 2.09435 A84 3.14016 0.00011 0.00034 0.00084 0.00118 3.14134 A85 3.14102 0.00001 -0.00014 0.00025 0.00011 3.14112 D1 0.00468 0.00002 -0.00018 0.00037 0.00020 0.00488 D2 -3.12534 0.00000 0.00337 -0.00349 -0.00012 -3.12546 D3 -0.00445 -0.00000 0.00036 -0.00036 -0.00001 -0.00446 D4 3.12516 0.00000 -0.00016 0.00018 0.00003 3.12519 D5 -2.84778 -0.00004 0.00372 -0.00452 -0.00080 -2.84858 D6 -0.76376 -0.00004 0.00406 -0.00478 -0.00072 -0.76448 D7 1.34749 -0.00018 0.00580 -0.00691 -0.00111 1.34637 D8 3.00265 0.00004 -0.00024 0.00037 0.00013 3.00278 D9 0.01362 0.00003 0.00024 -0.00010 0.00014 0.01377 D10 -1.01580 0.00002 -0.00242 0.00243 0.00001 -1.01579 D11 1.06310 -0.00005 -0.00461 0.00436 -0.00025 1.06285 D12 3.13090 0.00005 -0.00340 0.00336 -0.00003 3.13086 D13 1.93806 0.00002 -0.00325 0.00323 -0.00002 1.93804 D14 -2.26622 -0.00005 -0.00544 0.00515 -0.00028 -2.26651 D15 -0.19843 0.00005 -0.00423 0.00416 -0.00006 -0.19849 D16 -0.02109 -0.00001 -0.00016 0.00009 -0.00007 -0.02116 D17 3.12899 -0.00002 -0.00250 0.00239 -0.00011 3.12888 D18 -2.98996 0.00002 0.00063 -0.00066 -0.00002 -2.98998 D19 0.16012 0.00001 -0.00170 0.00164 -0.00006 0.16006 D20 -0.00348 -0.00003 -0.00006 -0.00026 -0.00033 -0.00380 D21 3.12610 -0.00001 -0.00373 0.00373 -0.00000 3.12610 D22 -0.00009 0.00003 0.00035 -0.00003 0.00033 0.00024 D23 -3.12713 0.00001 0.00079 -0.00067 0.00012 -3.12701 D24 -0.00216 -0.00002 -0.00028 0.00011 -0.00017 -0.00233 D25 3.13193 -0.00001 -0.00063 0.00060 -0.00003 3.13190 D26 0.01824 0.00000 -0.00000 -0.00002 -0.00003 0.01821 D27 -3.13229 0.00001 0.00245 -0.00244 0.00001 -3.13228 D28 -0.00993 0.00001 0.00018 -0.00005 0.00013 -0.00980 D29 3.13933 -0.00000 0.00054 -0.00055 -0.00002 3.13932 D30 -0.93497 0.00001 0.00660 -0.00502 0.00159 -0.93338 D31 1.22185 0.00003 0.00491 -0.00315 0.00175 1.22360 D32 -3.01084 -0.00002 0.00509 -0.00355 0.00154 -3.00930 D33 -3.00510 -0.00004 0.00660 -0.00524 0.00136 -3.00374 D34 -0.84828 -0.00002 0.00490 -0.00337 0.00152 -0.84676 D35 1.20222 -0.00007 0.00508 -0.00377 0.00131 1.20353 D36 1.16985 0.00011 0.00579 -0.00384 0.00195 1.17181 D37 -2.95652 0.00013 0.00409 -0.00198 0.00212 -2.95440 D38 -0.90602 0.00008 0.00428 -0.00237 0.00191 -0.90411 D39 1.24465 -0.00019 -0.00470 -0.00310 -0.00779 1.23685 D40 -0.83611 -0.00008 -0.00396 -0.00350 -0.00745 -0.84356 D41 -2.94579 -0.00011 -0.00301 -0.00454 -0.00755 -2.95334 D42 -2.98165 -0.00015 -0.00421 -0.00324 -0.00745 -2.98910 D43 1.22078 -0.00003 -0.00347 -0.00364 -0.00711 1.21367 D44 -0.88890 -0.00006 -0.00253 -0.00468 -0.00721 -0.89611 D45 -0.87813 -0.00015 -0.00551 -0.00225 -0.00776 -0.88589 D46 -2.95888 -0.00004 -0.00477 -0.00265 -0.00742 -2.96630 D47 1.21462 -0.00007 -0.00383 -0.00369 -0.00751 1.20711 D48 -3.05767 0.00014 -0.00257 0.00768 0.00511 -3.05255 D49 0.07379 0.00011 0.00068 0.00390 0.00457 0.07836 D50 1.15558 0.00003 -0.00193 0.00657 0.00464 1.16022 D51 -1.99616 -0.00001 0.00132 0.00278 0.00410 -1.99205 D52 -0.95602 0.00011 -0.00192 0.00697 0.00505 -0.95097 D53 2.17543 0.00008 0.00132 0.00318 0.00451 2.17994 D54 1.11622 -0.00001 0.00113 -0.00113 -0.00001 1.11621 D55 -0.98209 -0.00001 0.00172 -0.00174 -0.00002 -0.98211 D56 -3.07466 -0.00003 0.00041 -0.00048 -0.00006 -3.07472 D57 -1.05205 0.00000 0.00307 -0.00320 -0.00013 -1.05218 D58 3.13282 0.00000 0.00366 -0.00380 -0.00014 3.13268 D59 1.04026 -0.00001 0.00235 -0.00254 -0.00019 1.04007 D60 -3.12142 0.00002 0.00131 -0.00128 0.00003 -3.12140 D61 1.06345 0.00002 0.00190 -0.00189 0.00001 1.06346 D62 -1.02911 0.00000 0.00060 -0.00063 -0.00003 -1.02914 D63 1.88575 -0.00005 0.00183 -0.00223 -0.00040 1.88535 D64 -1.24293 -0.00007 0.00578 -0.00653 -0.00075 -1.24368 D65 -2.23218 0.00001 -0.00028 0.00010 -0.00018 -2.23236 D66 0.92232 -0.00001 0.00367 -0.00420 -0.00053 0.92179 D67 -0.14853 -0.00001 0.00222 -0.00248 -0.00026 -0.14879 D68 3.00597 -0.00003 0.00617 -0.00677 -0.00060 3.00536 D69 -0.00634 0.00005 0.00134 -0.00091 0.00043 -0.00591 D70 3.12707 -0.00000 0.00236 -0.00247 -0.00012 3.12695 D71 -3.13818 0.00008 -0.00178 0.00272 0.00095 -3.13723 D72 -0.00477 0.00003 -0.00076 0.00116 0.00040 -0.00437 D73 -3.12909 -0.00001 -0.00256 0.00256 0.00000 -3.12909 D74 0.01890 0.00002 -0.00289 0.00311 0.00021 0.01912 D75 0.00297 -0.00004 0.00050 -0.00101 -0.00051 0.00247 D76 -3.13222 -0.00002 0.00016 -0.00046 -0.00030 -3.13252 D77 3.13649 -0.00006 0.00141 -0.00199 -0.00059 3.13590 D78 -0.00259 -0.00005 0.00122 -0.00168 -0.00046 -0.00305 D79 0.00292 -0.00000 0.00041 -0.00046 -0.00005 0.00287 D80 -3.13616 0.00001 0.00023 -0.00015 0.00008 -3.13608 D81 0.00048 0.00002 0.00009 0.00018 0.00027 0.00075 D82 -3.14100 0.00001 -0.00056 0.00072 0.00016 -3.14084 D83 3.13555 0.00000 0.00041 -0.00036 0.00005 3.13561 D84 -0.00593 -0.00001 -0.00024 0.00018 -0.00006 -0.00599 D85 0.00360 -0.00001 -0.00048 0.00030 -0.00017 0.00343 D86 -3.12475 -0.00002 0.00007 -0.00028 -0.00021 -3.12496 D87 3.12936 0.00001 -0.00099 0.00104 0.00005 3.12941 D88 0.00101 0.00000 -0.00044 0.00045 0.00001 0.00102 D89 -2.95743 -0.00001 0.00127 -0.00139 -0.00012 -2.95755 D90 0.18588 -0.00000 0.00204 -0.00201 0.00003 0.18591 D91 0.20058 -0.00003 0.00180 -0.00215 -0.00035 0.20023 D92 -2.93929 -0.00002 0.00257 -0.00277 -0.00020 -2.93949 D93 -3.14120 0.00001 -0.00013 0.00024 0.00011 -3.14108 D94 0.00088 -0.00002 0.00023 -0.00045 -0.00021 0.00066 D95 -0.00213 -0.00000 0.00006 -0.00007 -0.00002 -0.00215 D96 3.13994 -0.00003 0.00042 -0.00076 -0.00034 3.13960 D97 3.13957 -0.00002 -0.00011 -0.00011 -0.00022 3.13935 D98 -0.00251 0.00001 -0.00047 0.00058 0.00011 -0.00240 D99 -0.00213 -0.00001 0.00053 -0.00064 -0.00011 -0.00224 D100 3.13898 0.00002 0.00017 0.00005 0.00022 3.13920 D101 -3.13118 0.00001 0.00111 -0.00102 0.00010 -3.13108 D102 0.02378 0.00000 0.00185 -0.00179 0.00006 0.02385 D103 0.00870 -0.00001 0.00034 -0.00040 -0.00005 0.00865 D104 -3.11952 -0.00001 0.00108 -0.00117 -0.00009 -3.11960 D105 3.13298 -0.00001 -0.00125 0.00115 -0.00009 3.13289 D106 -0.00503 -0.00001 -0.00152 0.00144 -0.00008 -0.00511 D107 -0.00694 0.00000 -0.00050 0.00055 0.00005 -0.00689 D108 3.13823 0.00000 -0.00078 0.00084 0.00006 3.13830 D109 -0.00464 0.00000 0.00013 -0.00010 0.00003 -0.00461 D110 -3.13946 -0.00000 0.00017 -0.00019 -0.00002 -3.13948 D111 3.12377 0.00000 -0.00061 0.00067 0.00006 3.12383 D112 -0.01106 0.00000 -0.00057 0.00058 0.00001 -0.01105 D113 0.00114 -0.00000 0.00018 -0.00021 -0.00002 0.00112 D114 -3.13829 0.00000 0.00011 -0.00009 0.00002 -3.13827 D115 3.13910 -0.00000 0.00046 -0.00049 -0.00004 3.13906 D116 -0.00033 0.00000 0.00038 -0.00038 0.00001 -0.00032 D117 -0.00130 -0.00000 -0.00045 0.00045 -0.00000 -0.00130 D118 -3.13989 -0.00000 -0.00043 0.00038 -0.00006 -3.13995 D119 3.13356 0.00000 -0.00048 0.00053 0.00005 3.13361 D120 -0.00503 0.00000 -0.00047 0.00046 -0.00001 -0.00504 D121 0.00304 -0.00000 0.00029 -0.00029 -0.00000 0.00303 D122 -3.14156 0.00000 0.00027 -0.00022 0.00005 -3.14151 D123 -3.14071 -0.00000 0.00037 -0.00041 -0.00004 -3.14075 D124 -0.00212 -0.00000 0.00035 -0.00034 0.00001 -0.00210 Item Value Threshold Converged? Maximum Force 0.000424 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.048096 0.000006 NO RMS Displacement 0.006740 0.000004 NO Predicted change in Energy=-7.007117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760584 -1.645919 2.626637 2 9 0 -3.563268 -0.999476 1.757858 3 9 0 -6.955661 -0.902000 -1.473374 4 8 0 -0.769562 0.266549 -1.208265 5 7 0 -2.128034 1.986401 0.758657 6 7 0 1.553398 -1.071108 0.258675 7 7 0 -1.841640 2.695466 -0.354736 8 7 0 -3.716317 3.485763 0.620383 9 7 0 8.604619 0.950360 -1.739911 10 6 0 -1.496433 -0.220046 -0.103823 11 6 0 -0.875298 -1.587391 0.305622 12 6 0 -1.374081 0.792391 1.063265 13 6 0 -2.971577 -0.419696 -0.465055 14 6 0 -0.806135 -2.542674 -0.887001 15 6 0 0.487319 -1.412654 0.914387 16 6 0 -3.934886 -0.794079 0.472285 17 6 0 -3.417856 -0.217650 -1.772212 18 6 0 2.653270 -0.969052 1.078796 19 6 0 -5.275819 -0.962525 0.165670 20 6 0 -4.753115 -0.375825 -2.132062 21 6 0 -3.252385 2.459365 1.315881 22 6 0 2.410174 -1.243590 2.402256 23 6 0 -5.661930 -0.745934 -1.150558 24 6 0 3.939194 -0.571983 0.493219 25 6 0 -2.822886 3.582967 -0.391846 26 6 0 5.138179 -0.657663 1.217739 27 6 0 3.974904 -0.091351 -0.824905 28 6 0 6.339774 -0.265626 0.649410 29 6 0 5.171115 0.301874 -1.404945 30 6 0 6.361134 0.217858 -0.667730 31 6 0 7.597601 0.621395 -1.258888 32 1 0 -1.534768 -2.010400 1.070328 33 1 0 -0.322152 1.059273 1.188776 34 1 0 -1.755109 0.385724 1.998648 35 1 0 -0.135691 -2.144079 -1.649847 36 1 0 -1.797843 -2.678798 -1.326442 37 1 0 -0.431340 -3.518426 -0.567135 38 1 0 -0.978912 1.217503 -1.282373 39 1 0 -2.685657 0.065544 -2.520207 40 1 0 -5.990573 -1.249659 0.928164 41 1 0 -5.089856 -0.217133 -3.150771 42 1 0 -3.681118 2.036683 2.213397 43 1 0 3.094022 -1.220449 3.239365 44 1 0 -2.885331 4.325829 -1.174894 45 1 0 5.138655 -1.045319 2.231461 46 1 0 3.047340 -0.028986 -1.383869 47 1 0 7.263620 -0.336260 1.214405 48 1 0 5.191928 0.675627 -2.423657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457394 0.000000 3 F 8.769489 4.686011 0.000000 4 O 4.550314 4.266790 6.301080 0.000000 5 N 5.002721 3.460312 6.052338 2.944846 0.000000 6 N 2.562460 5.332255 8.685198 3.055713 4.811578 7 N 5.874332 4.591258 6.351876 2.788817 1.350717 8 N 7.099427 4.629757 5.842057 4.731877 2.188573 9 N 9.345388 12.809907 15.672415 9.414112 11.068245 10 C 3.818724 2.888802 5.669559 1.408867 2.451775 11 C 2.840184 3.111240 6.372237 2.395857 3.813997 12 C 3.598094 2.913037 6.360781 2.408692 1.444608 13 C 4.999121 2.372253 4.137904 2.423255 2.828133 14 C 3.950244 4.120501 6.391582 2.827771 4.996812 15 C 1.749538 4.158054 7.833270 2.984146 4.291608 16 C 5.235868 1.353879 3.594762 3.737440 3.328332 17 C 6.232912 3.618534 3.615757 2.750627 3.595383 18 C 2.536971 6.253591 9.942315 4.298039 5.630103 19 C 6.554506 2.338645 2.347764 4.868744 4.353889 20 C 7.393189 4.115357 2.358376 4.139413 4.563707 21 C 5.888579 3.500796 5.726514 4.164632 1.341029 22 C 1.712706 6.013056 10.141797 5.042530 5.807718 23 C 7.505055 3.595490 1.342501 4.996370 4.857898 24 C 3.975974 7.620302 11.075841 5.076472 6.589920 25 C 7.020951 5.115485 6.193906 3.985136 2.086983 26 C 4.703719 8.724892 12.392043 6.452989 7.745946 27 C 4.966052 8.019937 10.979750 4.773365 6.638567 28 C 6.077993 9.991868 13.478864 7.367281 8.762839 29 C 6.284929 9.380100 12.186578 5.944037 7.797203 30 C 6.759635 10.288786 13.388060 7.151319 8.787963 31 C 8.184303 11.674458 14.634349 8.374837 10.026051 32 H 2.797067 2.368434 6.089750 3.310895 4.052595 33 H 3.249281 3.881641 7.411955 2.564058 2.075037 34 H 3.294033 2.290458 6.384270 3.357052 2.058839 35 H 4.397703 4.966977 6.934399 2.531387 5.179883 36 H 4.820707 3.930618 5.457260 3.121922 5.120619 37 H 3.889363 4.643240 7.087575 3.853762 5.910975 38 H 5.148339 4.564745 6.344312 0.976541 2.465256 39 H 6.426172 4.495143 4.501659 2.330883 3.840779 40 H 6.972801 2.577362 2.611445 5.841418 5.041827 41 H 8.345510 5.199729 2.600756 4.761536 5.376949 42 H 5.784552 3.072404 5.740276 4.828903 2.128583 43 H 2.449774 6.823723 11.104388 6.076171 6.611177 44 H 7.962795 6.117148 6.632260 4.577700 3.128105 45 H 4.436709 8.714922 12.649854 6.961303 8.010321 46 H 4.891613 7.383254 10.041424 3.832352 5.952873 47 H 6.782262 10.860787 14.482133 8.412178 9.685331 48 H 7.108576 9.846039 12.286409 6.097859 8.088701 6 7 8 9 10 6 N 0.000000 7 N 5.107801 0.000000 8 N 6.976088 2.256068 0.000000 9 N 7.602657 10.681218 12.798622 0.000000 10 C 3.187033 2.946580 4.380112 10.299411 0.000000 11 C 2.483408 4.439904 5.823003 10.024630 1.556627 12 C 3.562320 2.418890 3.596731 10.366156 1.549868 13 C 4.628555 3.315594 4.121338 11.726492 1.531796 14 C 3.007570 5.365975 6.861737 10.074275 2.546465 15 C 1.297357 4.889925 6.461539 8.861133 2.528703 16 C 5.499421 4.152417 4.287978 12.852084 2.570500 17 C 5.437487 3.602769 4.419147 12.079122 2.544679 18 C 1.375766 5.973936 7.786345 6.859140 4.379456 19 C 6.830713 5.044334 4.735618 14.140612 3.861044 20 C 6.780203 4.590033 4.854149 13.429132 3.839792 21 C 6.056192 2.199297 1.323800 12.337078 3.504022 22 C 2.314898 6.418339 7.942024 7.768018 4.752857 23 C 7.358847 5.202997 4.982860 14.379122 4.327074 24 C 2.448706 6.694272 8.665352 5.391714 5.479631 25 C 6.421484 1.323586 1.353616 11.804057 4.037988 26 C 3.733817 7.901519 9.794229 4.832146 6.779093 27 C 2.828032 6.466806 8.604620 4.832872 5.520149 28 C 4.869381 8.758533 10.733068 3.509558 7.872457 29 C 4.211958 7.484046 9.655338 3.510226 6.813333 30 C 5.063001 8.574497 10.672088 2.592172 7.889937 31 C 6.457550 9.706623 11.821210 1.163480 9.205631 32 H 3.328335 4.926475 5.930382 10.930265 2.141371 33 H 2.986854 2.714479 4.210853 9.395547 2.164811 34 H 4.011992 3.298607 3.918699 11.028127 2.203238 35 H 2.765275 5.292331 7.047692 9.272361 2.818459 36 H 4.040801 5.461578 6.743329 11.025105 2.762445 37 H 3.257379 6.375462 7.826874 10.148596 3.496912 38 H 3.745018 1.946583 4.032229 9.598165 1.929599 39 H 5.194589 3.509718 4.756413 11.351744 2.708270 40 H 7.575723 5.867153 5.262242 14.999277 4.724658 41 H 7.515745 5.181888 5.460738 13.816375 4.711326 42 H 6.393704 3.226915 2.153780 12.951759 3.903227 43 H 3.358621 7.253461 8.682639 7.737717 5.766280 44 H 7.133327 2.102388 2.149248 11.988827 4.872495 45 H 4.092263 8.331050 10.076548 5.636260 7.082303 46 H 2.452719 5.690683 7.881469 5.654134 4.724499 47 H 5.836100 9.724162 11.641295 3.490222 8.859445 48 H 4.846121 7.604686 9.824453 3.491339 7.135687 11 12 13 14 15 11 C 0.000000 12 C 2.546795 0.000000 13 C 2.520286 2.521291 0.000000 14 C 1.529608 3.904966 3.061734 0.000000 15 C 1.502615 2.889497 3.853932 2.488970 0.000000 16 C 3.165154 3.069832 1.395254 3.833319 4.487092 17 C 3.557835 3.638286 1.395939 3.606997 4.888378 18 C 3.664824 4.395734 5.858684 4.278800 2.217015 19 C 4.446867 4.371381 2.449899 4.856240 5.828975 20 C 4.737897 4.795072 2.440229 4.671624 6.149636 21 C 4.800770 2.524013 3.396995 5.988090 5.398065 22 C 3.912595 4.500966 6.153334 4.780322 2.437151 23 C 5.073495 5.064889 2.795414 5.184253 6.520872 24 C 4.923980 5.515193 6.978555 5.320411 3.577646 25 C 5.568857 3.464636 4.006094 6.468072 6.133509 26 C 6.152906 6.673533 8.285925 6.581645 4.721496 27 C 5.200066 5.740890 6.963541 5.373190 4.115122 28 C 7.343195 7.797066 9.379074 7.655685 5.969683 29 C 6.561590 7.012293 8.228456 6.639822 5.500623 30 C 7.521454 7.947325 9.356658 7.683642 6.297885 31 C 8.894742 9.268911 10.649956 8.987347 7.708215 32 H 1.094812 2.807402 2.636696 2.155310 2.114345 33 H 2.844426 1.092489 3.455714 4.185345 2.615522 34 H 2.744738 1.088808 2.863272 4.219365 3.072176 35 H 2.163511 4.185384 3.524128 1.091012 2.738325 36 H 2.169306 4.235495 2.687597 1.093216 3.441860 37 H 2.165110 4.704265 4.008161 1.093105 2.733701 38 H 3.224887 2.416380 2.705392 3.784852 3.727373 39 H 3.740976 3.884560 2.130929 3.605935 4.904007 40 H 5.164074 5.049774 3.426986 5.643147 6.479957 41 H 5.620211 5.708260 3.426545 5.374297 7.004261 42 H 4.964488 2.862427 3.702884 6.232857 5.564280 43 H 4.949443 5.361984 7.152302 5.829785 3.498194 44 H 6.418592 4.447293 4.799096 7.182080 6.976392 45 H 6.338006 6.867138 8.569625 6.878038 4.848148 46 H 4.546437 5.119774 6.101167 4.627610 3.708129 47 H 8.284516 8.712438 10.372406 8.625840 6.867816 48 H 7.027193 7.435370 8.466325 6.978218 6.134884 16 17 18 19 20 16 C 0.000000 17 C 2.374311 0.000000 18 C 6.618329 6.749180 0.000000 19 C 1.385816 2.786081 7.981497 0.000000 20 C 2.761713 1.391915 8.094200 2.428376 0.000000 21 C 3.429629 4.090245 6.832789 4.138430 4.709438 22 C 6.647303 7.241869 1.373322 8.009732 8.522075 23 C 2.370361 2.387761 8.611756 1.388685 1.387904 24 C 7.877240 7.706096 1.467707 9.229099 9.082225 25 C 4.598022 4.087064 7.271310 5.195114 4.735628 26 C 9.104659 9.074092 2.508194 10.471444 10.446927 27 C 8.046198 7.454277 2.478135 9.344306 8.829943 28 C 10.289766 10.053751 3.777498 11.646531 11.436823 29 C 9.361857 8.612503 3.758160 10.639735 9.973882 30 C 10.408250 9.850796 4.267008 11.726318 11.226008 31 C 11.747288 11.059285 5.695673 13.048490 12.421637 32 H 2.756386 3.852274 4.315569 3.988974 4.825443 33 H 4.123120 4.470052 3.602684 5.447314 5.720219 34 H 2.910867 4.165114 4.702696 4.192014 5.160500 35 H 4.556296 3.807717 4.074861 5.577911 4.967883 36 H 3.369649 2.980001 5.340487 4.155515 3.832277 37 H 4.558213 4.611574 4.327034 5.526175 5.568005 38 H 3.982847 2.871943 4.852720 5.031179 4.183930 39 H 3.354777 1.084348 6.521300 3.870374 2.149382 40 H 2.154350 3.869876 8.649708 1.083843 3.414655 41 H 3.846213 2.167028 8.854978 3.404258 1.084595 42 H 3.333029 4.586546 7.102551 3.966297 5.084525 43 H 7.565981 8.278047 2.219351 8.920110 9.546893 44 H 5.479801 4.613412 7.986925 5.956361 5.148819 45 H 9.245917 9.483054 2.740728 10.617703 10.832159 46 H 7.265133 6.479596 2.665283 8.517484 7.843927 47 H 11.232404 11.091794 4.655550 12.598793 12.474067 48 H 9.687376 8.680478 4.627843 10.906964 10.004721 21 22 23 24 25 21 C 0.000000 22 C 6.852492 0.000000 23 C 4.707777 8.833402 0.000000 24 C 7.847588 2.536411 9.742373 0.000000 25 C 2.088848 7.647717 5.232132 7.985779 0.000000 26 C 8.951371 3.031238 11.057077 1.403508 9.162546 27 C 7.957564 3.767042 9.664527 1.403472 7.739386 28 C 9.993962 4.412555 12.145430 2.425085 9.992508 29 C 9.111147 4.950357 10.886573 2.425753 8.700344 30 C 10.068704 5.212555 12.071291 2.799543 9.785003 31 C 11.301759 6.617518 13.330284 4.228235 10.867806 32 H 4.794716 4.233744 4.854346 5.689144 5.923088 33 H 3.250027 3.773766 6.102825 4.615611 3.888582 34 H 2.647261 4.490784 5.144064 5.967295 4.132430 35 H 6.300874 4.869482 5.722186 4.865070 6.450011 36 H 5.958043 5.802621 4.324126 6.376787 6.413570 37 H 6.872993 4.697485 5.948627 5.376564 7.495333 38 H 3.669035 5.578474 5.079676 5.526550 3.128690 39 H 4.557096 7.204996 3.375297 7.305876 4.113517 40 H 4.626538 8.529099 2.163984 9.962363 5.927136 41 H 5.521859 9.388300 2.146568 9.743117 5.214556 42 H 1.080744 6.920960 4.794034 8.236097 3.148785 43 H 7.584042 1.081173 9.806287 2.945529 8.442055 44 H 3.134067 8.476838 5.782117 8.564187 1.081159 45 H 9.139510 2.741002 11.321674 2.164311 9.575432 46 H 7.291575 4.026908 8.741843 2.147954 6.963467 47 H 10.881736 5.078403 13.146510 3.409910 10.939743 48 H 9.405970 5.891603 11.020337 3.410870 8.764594 26 27 28 29 30 26 C 0.000000 27 C 2.417915 0.000000 28 C 1.385829 2.792237 0.000000 29 C 2.792895 1.386359 2.430678 0.000000 30 C 2.411876 2.411308 1.403236 1.402387 0.000000 31 C 3.717314 3.717564 2.451639 2.451787 1.428692 32 H 6.810275 6.134423 8.076498 7.512819 8.386372 33 H 5.723978 4.882985 6.813776 6.121848 6.987196 34 H 7.015404 6.405709 8.232365 7.717775 8.544656 35 H 6.184350 4.668106 7.123680 5.848492 6.982266 36 H 7.659388 6.345945 8.714826 7.580035 8.682938 37 H 6.510705 5.588048 7.609775 6.832578 7.752911 38 H 6.869178 5.144188 7.713276 6.219022 7.433259 39 H 8.701016 6.874717 9.571549 7.939051 9.235762 40 H 11.148247 10.184579 12.372691 11.507994 12.540539 41 H 11.130618 9.359239 12.044924 10.421363 11.725182 42 H 9.275280 8.507319 10.400239 9.719258 10.604519 43 H 2.929552 4.309189 4.260805 5.310498 5.292271 44 H 9.743541 8.166810 10.464803 9.008410 10.130634 45 H 1.085315 3.406721 2.133892 3.878070 3.390483 46 H 3.396351 1.084760 3.876899 2.149496 3.399267 47 H 2.149608 3.877425 1.085219 3.412739 2.159621 48 H 3.878184 2.150676 3.412807 1.085311 2.158674 31 32 33 34 35 31 C 0.000000 32 H 9.785282 0.000000 33 H 8.300921 3.302629 0.000000 34 H 9.906577 2.579096 1.778462 0.000000 35 H 8.222196 3.061804 4.284159 4.725879 0.000000 36 H 9.958423 2.502093 4.741008 4.522095 1.775743 37 H 9.059830 2.484549 4.904129 4.855718 1.774402 38 H 8.597236 4.032808 2.561825 3.472670 3.485153 39 H 10.375225 4.304188 4.508904 4.624769 3.484578 40 H 13.889654 4.522514 6.126180 4.664715 6.459548 41 H 12.855113 5.802771 6.572054 6.164454 5.523554 42 H 11.885676 4.721473 3.645247 2.545839 6.706227 43 H 6.626378 5.172469 4.590456 5.256733 5.931992 44 H 11.118532 6.856591 4.777783 5.183936 7.045978 45 H 4.583327 6.842089 5.944486 7.044577 6.640072 46 H 4.598205 5.562805 4.376790 5.888711 3.830933 47 H 2.673168 8.957407 7.713113 9.081507 8.137688 48 H 2.673367 8.041835 6.603176 8.240276 6.077256 36 37 38 39 40 36 H 0.000000 37 H 1.774501 0.000000 38 H 3.981677 4.820833 0.000000 39 H 3.121650 4.662754 2.402545 0.000000 40 H 4.970379 6.187754 6.007504 4.954138 0.000000 41 H 4.497258 6.267016 4.738033 2.501538 4.302919 42 H 6.189745 7.010824 4.493704 5.223346 4.217280 43 H 6.848628 5.674356 6.555799 8.260214 9.374026 44 H 7.090162 8.241589 3.647968 4.472110 6.719482 45 H 7.965044 6.706209 7.408915 9.221292 11.207143 46 H 5.522734 4.994443 4.216010 5.845294 9.408475 47 H 9.698118 8.515426 8.751424 10.634702 13.288712 48 H 7.830257 7.256576 6.298843 7.901763 11.831726 41 42 43 44 45 41 H 0.000000 42 H 5.986530 0.000000 43 H 10.431507 7.587096 0.000000 44 H 5.422410 4.165811 9.273593 0.000000 45 H 11.587785 9.342775 2.286278 10.238986 0.000000 46 H 8.328944 7.904395 4.774521 7.362382 4.298504 47 H 13.102570 11.243493 4.718877 11.421253 2.460212 48 H 10.346052 10.103746 6.329781 8.951284 4.963327 46 47 48 46 H 0.000000 47 H 4.962103 0.000000 48 H 2.485336 4.307125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864418 0.0629319 0.0602340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8298722411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7755783397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000182 0.000254 0.000511 Rot= 1.000000 0.000013 -0.000046 -0.000003 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2248 2112. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097782 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032683 -0.000003363 -0.000033087 2 9 0.000030244 -0.000045354 0.000025156 3 9 0.000063472 0.000016925 0.000030585 4 8 -0.000015685 -0.000074587 0.000075927 5 7 -0.000021001 -0.000157835 0.000058273 6 7 -0.000020542 -0.000096811 0.000115868 7 7 -0.000168178 0.000076394 0.000022742 8 7 0.000260932 -0.000149377 -0.000061982 9 7 -0.000086026 -0.000026373 0.000035550 10 6 0.000008282 0.000017579 0.000006207 11 6 0.000005529 0.000098492 -0.000120906 12 6 0.000048030 0.000043193 0.000012985 13 6 -0.000018719 0.000072540 -0.000025091 14 6 -0.000010830 -0.000059799 -0.000054901 15 6 0.000016791 0.000044080 0.000035516 16 6 -0.000023491 0.000021245 0.000012301 17 6 0.000003631 0.000003637 0.000007881 18 6 -0.000056207 0.000053559 -0.000002524 19 6 0.000047739 0.000011758 0.000015395 20 6 -0.000013860 -0.000026751 0.000036262 21 6 -0.000023984 -0.000049974 0.000130370 22 6 0.000074407 -0.000008783 0.000001471 23 6 -0.000080960 -0.000016664 -0.000083048 24 6 0.000065121 -0.000036379 0.000008984 25 6 -0.000058629 0.000220465 -0.000163783 26 6 0.000012078 0.000043463 -0.000059342 27 6 0.000002820 0.000020931 -0.000063652 28 6 -0.000107037 -0.000026774 0.000008516 29 6 0.000001627 -0.000039258 0.000103460 30 6 0.000005254 0.000016609 -0.000046621 31 6 0.000119443 0.000039459 -0.000052638 32 1 -0.000032639 -0.000042364 0.000049540 33 1 0.000004721 0.000009021 0.000001465 34 1 -0.000030942 -0.000019459 -0.000027814 35 1 -0.000004693 0.000014998 0.000034589 36 1 0.000007089 -0.000010586 -0.000000457 37 1 0.000005247 -0.000002831 -0.000013380 38 1 -0.000000192 0.000051805 -0.000058682 39 1 0.000036405 0.000015453 0.000025364 40 1 -0.000004355 -0.000000277 -0.000005001 41 1 -0.000009790 0.000002702 0.000005786 42 1 -0.000020693 -0.000015371 0.000022595 43 1 0.000017841 -0.000002515 -0.000010600 44 1 0.000000474 0.000019215 -0.000019109 45 1 -0.000008968 -0.000010824 0.000028912 46 1 -0.000017963 -0.000007804 0.000014912 47 1 0.000020934 0.000005985 -0.000007726 48 1 0.000009956 0.000010600 -0.000016270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260932 RMS 0.000057307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234864 RMS 0.000037587 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= -5.15D-06 DEPred=-7.01D-06 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7685D-02 Trust test= 7.35D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00342 0.00401 0.00646 0.00696 0.00956 Eigenvalues --- 0.01000 0.01186 0.01303 0.01489 0.01677 Eigenvalues --- 0.01695 0.01708 0.01776 0.01798 0.01900 Eigenvalues --- 0.01981 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02166 0.02167 0.02172 0.02174 0.02190 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02260 0.02345 0.02433 0.02498 Eigenvalues --- 0.02553 0.02581 0.02655 0.03977 0.04858 Eigenvalues --- 0.05055 0.05430 0.05504 0.05641 0.05680 Eigenvalues --- 0.05955 0.06412 0.07372 0.09108 0.12658 Eigenvalues --- 0.13970 0.15908 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16024 0.16154 0.16847 Eigenvalues --- 0.17109 0.18611 0.19977 0.21794 0.22217 Eigenvalues --- 0.22511 0.22631 0.23259 0.23553 0.23787 Eigenvalues --- 0.24010 0.24446 0.24566 0.24845 0.24971 Eigenvalues --- 0.24998 0.24999 0.25000 0.25130 0.26145 Eigenvalues --- 0.27277 0.27502 0.28695 0.29221 0.29335 Eigenvalues --- 0.29847 0.31916 0.32698 0.32949 0.34325 Eigenvalues --- 0.34446 0.34468 0.34497 0.34765 0.35255 Eigenvalues --- 0.35331 0.35346 0.35366 0.35397 0.35446 Eigenvalues --- 0.35548 0.35679 0.35877 0.35882 0.35959 Eigenvalues --- 0.36108 0.39205 0.40997 0.41529 0.42226 Eigenvalues --- 0.42793 0.42890 0.43964 0.45227 0.45627 Eigenvalues --- 0.46418 0.46639 0.47171 0.47403 0.47448 Eigenvalues --- 0.47645 0.47897 0.48076 0.49142 0.51657 Eigenvalues --- 0.52602 0.52799 0.55021 0.56194 0.59858 Eigenvalues --- 0.61614 0.64854 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.05434454D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69258 0.26287 0.18356 -0.08427 -0.05586 RFO-DIIS coefs: 0.00112 Iteration 1 RMS(Cart)= 0.00435005 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30615 -0.00001 -0.00018 0.00017 -0.00001 3.30614 R2 3.23654 0.00007 -0.00016 0.00049 0.00033 3.23687 R3 2.55846 0.00004 -0.00014 0.00028 0.00014 2.55860 R4 2.53696 -0.00007 0.00020 -0.00040 -0.00020 2.53676 R5 2.66237 -0.00003 0.00010 -0.00024 -0.00014 2.66223 R6 1.84539 0.00005 0.00001 0.00006 0.00007 1.84546 R7 2.55249 0.00017 -0.00018 0.00043 0.00025 2.55274 R8 2.72991 -0.00002 0.00014 -0.00026 -0.00012 2.72980 R9 2.53418 -0.00005 -0.00001 -0.00003 -0.00004 2.53414 R10 2.45165 -0.00009 0.00014 -0.00036 -0.00022 2.45143 R11 2.59982 -0.00004 -0.00003 -0.00017 -0.00020 2.59962 R12 2.50122 -0.00002 0.00003 -0.00003 -0.00000 2.50121 R13 2.50162 0.00003 0.00001 -0.00010 -0.00008 2.50154 R14 2.55796 -0.00006 -0.00001 -0.00017 -0.00018 2.55778 R15 2.19866 -0.00010 0.00003 -0.00015 -0.00012 2.19854 R16 2.94160 0.00001 -0.00028 0.00018 -0.00010 2.94150 R17 2.92883 -0.00005 0.00003 -0.00031 -0.00028 2.92855 R18 2.89468 -0.00005 0.00012 -0.00046 -0.00034 2.89433 R19 2.89054 0.00006 -0.00006 0.00020 0.00014 2.89068 R20 2.83953 0.00005 -0.00007 0.00020 0.00014 2.83967 R21 2.06889 0.00007 -0.00004 0.00032 0.00028 2.06917 R22 2.06451 0.00001 0.00000 0.00003 0.00004 2.06454 R23 2.05755 -0.00001 -0.00003 0.00010 0.00007 2.05762 R24 2.63665 -0.00001 0.00016 -0.00029 -0.00013 2.63652 R25 2.63794 -0.00005 -0.00004 -0.00016 -0.00020 2.63774 R26 2.06171 -0.00002 0.00005 -0.00014 -0.00009 2.06162 R27 2.06588 -0.00001 -0.00001 0.00003 0.00002 2.06590 R28 2.06567 0.00000 0.00001 0.00001 0.00002 2.06569 R29 2.61881 -0.00002 0.00005 -0.00009 -0.00004 2.61877 R30 2.63034 0.00002 0.00003 0.00002 0.00005 2.63039 R31 2.04912 0.00001 -0.00001 0.00005 0.00004 2.04916 R32 2.59520 -0.00002 0.00006 -0.00009 -0.00003 2.59518 R33 2.77356 0.00002 -0.00005 0.00009 0.00003 2.77360 R34 2.62424 0.00003 -0.00009 0.00015 0.00006 2.62430 R35 2.04817 -0.00000 -0.00001 -0.00001 -0.00002 2.04814 R36 2.62276 -0.00002 -0.00007 0.00001 -0.00006 2.62270 R37 2.04959 -0.00000 -0.00002 -0.00000 -0.00002 2.04956 R38 2.04231 0.00003 -0.00005 0.00014 0.00010 2.04241 R39 2.04312 0.00000 -0.00002 0.00000 -0.00002 2.04310 R40 2.65225 -0.00005 0.00005 -0.00024 -0.00019 2.65206 R41 2.65218 0.00001 -0.00011 -0.00000 -0.00011 2.65207 R42 2.04310 0.00003 -0.00005 0.00012 0.00008 2.04317 R43 2.61884 -0.00004 0.00005 -0.00012 -0.00007 2.61877 R44 2.05095 0.00003 -0.00004 0.00017 0.00013 2.05108 R45 2.61984 -0.00001 0.00006 -0.00003 0.00003 2.61987 R46 2.04990 0.00001 0.00001 0.00005 0.00006 2.04996 R47 2.65173 0.00001 -0.00004 -0.00005 -0.00009 2.65164 R48 2.05077 0.00001 -0.00002 0.00007 0.00004 2.05081 R49 2.65013 -0.00003 0.00000 -0.00014 -0.00014 2.64999 R50 2.05094 0.00002 -0.00004 0.00008 0.00004 2.05098 R51 2.69984 0.00004 -0.00000 0.00020 0.00019 2.70003 A1 1.56170 0.00002 -0.00001 0.00005 0.00004 1.56174 A2 1.86003 0.00009 -0.00039 0.00089 0.00050 1.86053 A3 2.09098 0.00011 -0.00004 0.00029 0.00026 2.09124 A4 1.91255 -0.00006 0.00007 -0.00025 -0.00018 1.91237 A5 2.26721 -0.00005 -0.00010 0.00009 -0.00002 2.26720 A6 1.95539 0.00008 -0.00019 0.00052 0.00033 1.95572 A7 1.79048 0.00014 -0.00041 0.00097 0.00056 1.79103 A8 1.78979 0.00023 -0.00063 0.00150 0.00087 1.79066 A9 1.87938 -0.00001 -0.00036 0.00042 0.00006 1.87945 A10 1.90072 0.00002 -0.00029 0.00058 0.00029 1.90100 A11 1.93584 0.00000 -0.00008 0.00027 0.00019 1.93604 A12 1.92222 0.00000 -0.00004 0.00011 0.00007 1.92229 A13 1.90902 0.00001 0.00046 -0.00060 -0.00014 1.90887 A14 1.91638 -0.00003 0.00030 -0.00076 -0.00046 1.91592 A15 1.94072 0.00002 0.00007 -0.00001 0.00006 1.94078 A16 1.94579 0.00001 -0.00023 0.00032 0.00009 1.94588 A17 1.85747 -0.00001 0.00013 -0.00015 -0.00003 1.85744 A18 1.92570 -0.00001 -0.00012 0.00014 0.00003 1.92573 A19 1.90767 0.00000 0.00012 -0.00004 0.00009 1.90775 A20 1.88408 -0.00001 0.00005 -0.00029 -0.00024 1.88384 A21 1.91765 0.00001 -0.00007 0.00005 -0.00002 1.91763 A22 1.90164 0.00002 -0.00001 0.00034 0.00034 1.90198 A23 1.88306 -0.00003 -0.00004 -0.00016 -0.00020 1.88286 A24 1.89875 -0.00000 0.00004 -0.00004 0.00000 1.89875 A25 1.95552 -0.00002 0.00014 -0.00055 -0.00041 1.95511 A26 1.90657 0.00002 -0.00007 0.00038 0.00031 1.90689 A27 2.14293 -0.00002 0.00024 -0.00058 -0.00035 2.14259 A28 2.10579 -0.00001 -0.00016 0.00030 0.00014 2.10593 A29 2.03442 0.00004 -0.00007 0.00028 0.00021 2.03463 A30 1.92281 -0.00005 0.00020 -0.00076 -0.00057 1.92224 A31 1.92854 0.00002 -0.00001 0.00016 0.00015 1.92869 A32 1.92285 0.00002 -0.00002 0.00023 0.00021 1.92306 A33 1.89852 0.00002 -0.00007 0.00021 0.00014 1.89866 A34 1.89655 0.00001 -0.00007 0.00007 -0.00000 1.89655 A35 1.89390 -0.00001 -0.00003 0.00010 0.00008 1.89398 A36 1.98384 -0.00005 0.00013 -0.00031 -0.00018 1.98366 A37 2.12074 0.00008 -0.00016 0.00057 0.00041 2.12115 A38 2.17854 -0.00003 0.00003 -0.00026 -0.00023 2.17832 A39 2.08187 -0.00000 0.00019 -0.00036 -0.00017 2.08170 A40 2.04569 0.00003 -0.00018 0.00048 0.00030 2.04599 A41 2.15560 -0.00003 -0.00001 -0.00012 -0.00013 2.15547 A42 2.13214 -0.00001 0.00007 -0.00020 -0.00012 2.13202 A43 2.05767 -0.00004 0.00020 -0.00052 -0.00032 2.05735 A44 2.09336 0.00005 -0.00027 0.00071 0.00044 2.09380 A45 2.00218 -0.00001 0.00005 -0.00011 -0.00006 2.00212 A46 2.07450 -0.00001 -0.00004 -0.00016 -0.00019 2.07431 A47 2.20640 0.00002 -0.00002 0.00028 0.00026 2.20666 A48 2.04855 0.00001 -0.00001 0.00009 0.00007 2.04862 A49 2.11140 0.00000 -0.00004 0.00008 0.00004 2.11144 A50 2.12323 -0.00001 0.00005 -0.00017 -0.00011 2.12312 A51 2.06648 0.00000 -0.00005 0.00011 0.00007 2.06655 A52 2.12238 0.00001 -0.00007 0.00014 0.00007 2.12245 A53 2.09433 -0.00001 0.00012 -0.00025 -0.00014 2.09419 A54 1.92728 -0.00010 0.00032 -0.00072 -0.00039 1.92688 A55 2.14093 0.00006 -0.00005 0.00035 0.00031 2.14123 A56 2.21495 0.00004 -0.00028 0.00037 0.00009 2.21504 A57 1.92165 -0.00004 0.00002 -0.00015 -0.00013 1.92152 A58 2.10923 0.00004 -0.00014 0.00035 0.00021 2.10944 A59 2.25223 0.00000 0.00013 -0.00021 -0.00008 2.25215 A60 2.06886 -0.00001 -0.00003 0.00001 -0.00002 2.06883 A61 2.08515 0.00002 -0.00004 0.00016 0.00012 2.08527 A62 2.12918 -0.00001 0.00008 -0.00017 -0.00009 2.12908 A63 2.12468 0.00001 0.00008 0.00011 0.00019 2.12487 A64 2.08249 -0.00001 -0.00002 -0.00015 -0.00016 2.08232 A65 2.07601 0.00000 -0.00006 0.00004 -0.00002 2.07599 A66 2.00446 -0.00022 0.00064 -0.00150 -0.00086 2.00360 A67 2.12215 0.00011 -0.00030 0.00075 0.00045 2.12260 A68 2.15654 0.00011 -0.00033 0.00075 0.00041 2.15696 A69 2.10800 -0.00000 0.00003 -0.00001 0.00002 2.10802 A70 2.09942 -0.00001 0.00005 -0.00016 -0.00012 2.09931 A71 2.07569 0.00001 -0.00008 0.00018 0.00010 2.07578 A72 2.10835 -0.00002 0.00008 -0.00022 -0.00014 2.10821 A73 2.07360 -0.00001 0.00007 -0.00032 -0.00025 2.07335 A74 2.10123 0.00004 -0.00015 0.00054 0.00038 2.10161 A75 2.08933 0.00003 -0.00002 0.00022 0.00020 2.08952 A76 2.10157 0.00000 -0.00005 0.00018 0.00014 2.10171 A77 2.09226 -0.00003 0.00007 -0.00040 -0.00033 2.09193 A78 2.08891 0.00003 -0.00005 0.00035 0.00030 2.08921 A79 2.10243 -0.00001 -0.00002 0.00003 0.00001 2.10244 A80 2.09184 -0.00003 0.00007 -0.00038 -0.00031 2.09153 A81 2.09573 -0.00004 0.00002 -0.00037 -0.00035 2.09538 A82 2.09310 0.00002 0.00002 0.00011 0.00013 2.09324 A83 2.09435 0.00002 -0.00004 0.00026 0.00022 2.09457 A84 3.14134 0.00001 -0.00009 0.00110 0.00100 3.14234 A85 3.14112 0.00000 -0.00004 0.00014 0.00011 3.14123 D1 0.00488 0.00001 0.00016 0.00036 0.00052 0.00540 D2 -3.12546 0.00000 -0.00006 0.00033 0.00028 -3.12518 D3 -0.00446 -0.00000 -0.00041 0.00042 0.00001 -0.00445 D4 3.12519 -0.00000 -0.00017 0.00011 -0.00006 3.12512 D5 -2.84858 -0.00002 0.00056 -0.00192 -0.00136 -2.84994 D6 -0.76448 -0.00000 0.00014 -0.00122 -0.00108 -0.76556 D7 1.34637 -0.00002 0.00027 -0.00161 -0.00134 1.34503 D8 3.00278 0.00001 0.00020 0.00039 0.00060 3.00338 D9 0.01377 0.00001 0.00060 -0.00041 0.00019 0.01396 D10 -1.01579 -0.00000 0.00104 0.00002 0.00106 -1.01473 D11 1.06285 0.00002 0.00105 0.00021 0.00125 1.06410 D12 3.13086 0.00003 0.00094 0.00076 0.00170 3.13256 D13 1.93804 0.00000 0.00057 0.00097 0.00155 1.93959 D14 -2.26651 0.00002 0.00058 0.00116 0.00174 -2.26476 D15 -0.19849 0.00004 0.00047 0.00172 0.00219 -0.19630 D16 -0.02116 -0.00001 -0.00066 0.00054 -0.00012 -0.02128 D17 3.12888 0.00000 -0.00013 -0.00012 -0.00025 3.12863 D18 -2.98998 -0.00003 -0.00022 -0.00038 -0.00060 -2.99058 D19 0.16006 -0.00002 0.00031 -0.00104 -0.00073 0.15933 D20 -0.00380 -0.00002 0.00014 -0.00104 -0.00090 -0.00470 D21 3.12610 -0.00001 0.00037 -0.00101 -0.00064 3.12546 D22 0.00024 0.00002 -0.00048 0.00140 0.00092 0.00116 D23 -3.12701 0.00001 -0.00015 0.00045 0.00030 -3.12671 D24 -0.00233 -0.00001 -0.00038 0.00017 -0.00021 -0.00254 D25 3.13190 -0.00000 -0.00016 0.00004 -0.00012 3.13179 D26 0.01821 0.00001 0.00039 -0.00038 0.00000 0.01821 D27 -3.13228 -0.00000 -0.00017 0.00031 0.00014 -3.13214 D28 -0.00980 0.00000 0.00001 0.00013 0.00013 -0.00966 D29 3.13932 -0.00000 -0.00022 0.00026 0.00004 3.13936 D30 -0.93338 0.00002 0.00339 0.00021 0.00360 -0.92978 D31 1.22360 0.00003 0.00312 0.00062 0.00374 1.22734 D32 -3.00930 0.00001 0.00313 0.00035 0.00348 -3.00582 D33 -3.00374 -0.00001 0.00398 -0.00080 0.00317 -3.00057 D34 -0.84676 0.00000 0.00370 -0.00039 0.00331 -0.84345 D35 1.20353 -0.00002 0.00371 -0.00066 0.00305 1.20658 D36 1.17181 0.00002 0.00334 0.00045 0.00379 1.17560 D37 -2.95440 0.00003 0.00307 0.00086 0.00393 -2.95047 D38 -0.90411 0.00001 0.00308 0.00059 0.00367 -0.90044 D39 1.23685 0.00004 0.00154 0.00027 0.00182 1.23867 D40 -0.84356 0.00001 0.00157 -0.00015 0.00141 -0.84215 D41 -2.95334 0.00000 0.00153 -0.00025 0.00128 -2.95206 D42 -2.98910 0.00005 0.00091 0.00120 0.00211 -2.98699 D43 1.21367 0.00002 0.00094 0.00077 0.00171 1.21537 D44 -0.89611 0.00001 0.00090 0.00067 0.00157 -0.89454 D45 -0.88589 0.00004 0.00164 0.00004 0.00168 -0.88421 D46 -2.96630 0.00001 0.00167 -0.00039 0.00128 -2.96502 D47 1.20711 0.00000 0.00163 -0.00048 0.00115 1.20825 D48 -3.05255 -0.00003 -0.00144 -0.00045 -0.00189 -3.05445 D49 0.07836 -0.00002 -0.00143 -0.00005 -0.00148 0.07688 D50 1.16022 -0.00003 -0.00124 -0.00076 -0.00200 1.15822 D51 -1.99205 -0.00002 -0.00122 -0.00036 -0.00158 -1.99364 D52 -0.95097 -0.00002 -0.00167 -0.00004 -0.00171 -0.95268 D53 2.17994 -0.00001 -0.00165 0.00036 -0.00129 2.17865 D54 1.11621 0.00001 -0.00083 0.00048 -0.00035 1.11586 D55 -0.98211 0.00001 -0.00086 0.00061 -0.00025 -0.98237 D56 -3.07472 -0.00000 -0.00081 0.00023 -0.00058 -3.07530 D57 -1.05218 -0.00001 -0.00050 -0.00003 -0.00052 -1.05270 D58 3.13268 -0.00001 -0.00053 0.00010 -0.00043 3.13225 D59 1.04007 -0.00002 -0.00047 -0.00028 -0.00075 1.03932 D60 -3.12140 0.00001 -0.00056 0.00026 -0.00030 -3.12169 D61 1.06346 0.00001 -0.00059 0.00039 -0.00020 1.06326 D62 -1.02914 -0.00000 -0.00054 0.00001 -0.00053 -1.02967 D63 1.88535 -0.00002 -0.00045 -0.00171 -0.00216 1.88319 D64 -1.24368 -0.00004 -0.00069 -0.00174 -0.00243 -1.24612 D65 -2.23236 0.00000 -0.00061 -0.00139 -0.00201 -2.23436 D66 0.92179 -0.00001 -0.00086 -0.00142 -0.00228 0.91952 D67 -0.14879 -0.00001 -0.00050 -0.00153 -0.00203 -0.15082 D68 3.00536 -0.00002 -0.00075 -0.00155 -0.00230 3.00306 D69 -0.00591 -0.00002 -0.00018 -0.00012 -0.00030 -0.00621 D70 3.12695 0.00001 -0.00014 0.00047 0.00033 3.12728 D71 -3.13723 -0.00003 -0.00020 -0.00051 -0.00070 -3.13794 D72 -0.00437 -0.00000 -0.00016 0.00008 -0.00007 -0.00444 D73 -3.12909 -0.00001 0.00023 -0.00070 -0.00046 -3.12955 D74 0.01912 -0.00001 0.00029 -0.00072 -0.00043 0.01868 D75 0.00247 0.00000 0.00025 -0.00033 -0.00007 0.00239 D76 -3.13252 -0.00000 0.00031 -0.00035 -0.00004 -3.13256 D77 3.13590 0.00003 0.00001 0.00072 0.00073 3.13663 D78 -0.00305 0.00002 -0.00000 0.00056 0.00056 -0.00249 D79 0.00287 0.00000 -0.00003 0.00014 0.00011 0.00298 D80 -3.13608 -0.00000 -0.00005 -0.00002 -0.00006 -3.13615 D81 0.00075 0.00000 -0.00016 0.00033 0.00017 0.00092 D82 -3.14084 -0.00000 -0.00001 -0.00011 -0.00012 -3.14097 D83 3.13561 0.00001 -0.00021 0.00034 0.00013 3.13574 D84 -0.00599 0.00000 -0.00006 -0.00010 -0.00016 -0.00615 D85 0.00343 -0.00001 0.00059 -0.00110 -0.00051 0.00291 D86 -3.12496 -0.00001 0.00033 -0.00076 -0.00043 -3.12540 D87 3.12941 0.00000 0.00023 -0.00008 0.00015 3.12956 D88 0.00102 0.00000 -0.00003 0.00026 0.00023 0.00125 D89 -2.95755 -0.00001 -0.00025 -0.00090 -0.00115 -2.95870 D90 0.18591 -0.00000 -0.00046 -0.00028 -0.00074 0.18517 D91 0.20023 -0.00002 0.00013 -0.00197 -0.00184 0.19840 D92 -2.93949 -0.00002 -0.00008 -0.00135 -0.00143 -2.94092 D93 -3.14108 0.00000 -0.00010 0.00032 0.00022 -3.14086 D94 0.00066 0.00000 0.00013 -0.00015 -0.00001 0.00065 D95 -0.00215 0.00001 -0.00009 0.00048 0.00040 -0.00176 D96 3.13960 0.00001 0.00015 0.00001 0.00016 3.13976 D97 3.13935 -0.00001 0.00020 -0.00055 -0.00036 3.13899 D98 -0.00240 -0.00000 -0.00004 -0.00008 -0.00012 -0.00252 D99 -0.00224 -0.00000 0.00004 -0.00012 -0.00007 -0.00231 D100 3.13920 0.00000 -0.00019 0.00035 0.00016 3.13936 D101 -3.13108 0.00000 -0.00020 0.00044 0.00025 -3.13084 D102 0.02385 0.00000 -0.00018 0.00044 0.00026 0.02411 D103 0.00865 -0.00000 0.00001 -0.00017 -0.00017 0.00848 D104 -3.11960 -0.00001 0.00003 -0.00018 -0.00015 -3.11976 D105 3.13289 -0.00000 0.00020 -0.00048 -0.00028 3.13261 D106 -0.00511 -0.00000 0.00017 -0.00049 -0.00031 -0.00542 D107 -0.00689 0.00000 -0.00001 0.00012 0.00012 -0.00677 D108 3.13830 0.00000 -0.00003 0.00012 0.00009 3.13838 D109 -0.00461 0.00000 -0.00002 0.00015 0.00012 -0.00448 D110 -3.13948 -0.00000 0.00004 -0.00005 -0.00001 -3.13949 D111 3.12383 0.00000 -0.00004 0.00015 0.00011 3.12393 D112 -0.01105 0.00000 0.00002 -0.00004 -0.00002 -0.01107 D113 0.00112 -0.00000 0.00002 -0.00004 -0.00003 0.00109 D114 -3.13827 0.00000 -0.00005 0.00007 0.00002 -3.13824 D115 3.13906 -0.00000 0.00004 -0.00004 0.00000 3.13907 D116 -0.00032 0.00000 -0.00003 0.00008 0.00005 -0.00027 D117 -0.00130 -0.00000 0.00003 -0.00006 -0.00003 -0.00133 D118 -3.13995 -0.00000 0.00012 -0.00023 -0.00011 -3.14006 D119 3.13361 0.00000 -0.00003 0.00013 0.00010 3.13371 D120 -0.00504 0.00000 0.00006 -0.00004 0.00002 -0.00502 D121 0.00303 -0.00000 -0.00003 0.00001 -0.00002 0.00302 D122 -3.14151 0.00000 -0.00012 0.00018 0.00006 -3.14144 D123 -3.14075 -0.00000 0.00004 -0.00010 -0.00007 -3.14082 D124 -0.00210 0.00000 -0.00005 0.00006 0.00001 -0.00209 Item Value Threshold Converged? Maximum Force 0.000235 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.016762 0.000006 NO RMS Displacement 0.004349 0.000004 NO Predicted change in Energy=-1.525724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757805 -1.644181 2.625148 2 9 0 -3.557244 -1.001912 1.757904 3 9 0 -6.957930 -0.901175 -1.464762 4 8 0 -0.770974 0.266238 -1.213448 5 7 0 -2.127871 1.986051 0.756264 6 7 0 1.554083 -1.072204 0.257929 7 7 0 -1.846503 2.694905 -0.358703 8 7 0 -3.717254 3.484196 0.623122 9 7 0 8.606415 0.948192 -1.736524 10 6 0 -1.495985 -0.219583 -0.107541 11 6 0 -0.874805 -1.587019 0.301332 12 6 0 -1.371625 0.793076 1.058945 13 6 0 -2.971758 -0.418797 -0.465662 14 6 0 -0.803567 -2.541163 -0.892177 15 6 0 0.486909 -1.412396 0.912328 16 6 0 -3.932529 -0.794542 0.473634 17 6 0 -3.421071 -0.215497 -1.771470 18 6 0 2.652748 -0.968914 1.079332 19 6 0 -5.274114 -0.963078 0.170034 20 6 0 -4.757145 -0.373886 -2.128292 21 6 0 -3.250362 2.458507 1.317602 22 6 0 2.407930 -1.242235 2.402713 23 6 0 -5.663515 -0.745278 -1.145058 24 6 0 3.939357 -0.572672 0.494658 25 6 0 -2.828197 3.582033 -0.392763 26 6 0 5.137353 -0.655804 1.220919 27 6 0 3.976491 -0.094945 -0.824421 28 6 0 6.339411 -0.264283 0.653303 29 6 0 5.173315 0.297758 -1.403591 30 6 0 6.362462 0.216278 -0.664828 31 6 0 7.599558 0.619414 -1.255190 32 1 0 -1.535150 -2.011079 1.064909 33 1 0 -0.319612 1.060962 1.181747 34 1 0 -1.750141 0.385873 1.995160 35 1 0 -0.132464 -2.140870 -1.653485 36 1 0 -1.794599 -2.677626 -1.333061 37 1 0 -0.428211 -3.516958 -0.573061 38 1 0 -0.980726 1.217051 -1.288685 39 1 0 -2.690434 0.068812 -2.520599 40 1 0 -5.986967 -1.251358 0.933856 41 1 0 -5.096491 -0.214140 -3.145958 42 1 0 -3.675672 2.036073 2.216924 43 1 0 3.090756 -1.218338 3.240623 44 1 0 -2.894201 4.324575 -1.175876 45 1 0 5.136628 -1.041126 2.235606 46 1 0 3.049470 -0.034550 -1.384562 47 1 0 7.262639 -0.332891 1.219601 48 1 0 5.195383 0.669326 -2.423100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447952 0.000000 3 F 8.764245 4.686191 0.000000 4 O 4.552108 4.266197 6.301146 0.000000 5 N 4.999844 3.460391 6.049669 2.945962 0.000000 6 N 2.562215 5.327338 8.686269 3.059782 4.812281 7 N 5.874815 4.590546 6.346798 2.790300 1.350849 8 N 7.094682 4.630172 5.838897 4.733794 2.188219 9 N 9.345869 12.805020 15.676187 9.416692 11.068697 10 C 3.817937 2.888029 5.669167 1.408792 2.451583 11 C 2.840565 3.107963 6.371333 2.395809 3.813656 12 C 3.595509 2.913324 6.359747 2.408757 1.444546 13 C 4.996430 2.372143 4.137687 2.423202 2.826401 14 C 3.951461 4.120068 6.394810 2.825912 4.996680 15 C 1.749532 4.151947 7.831828 2.986471 4.290789 16 C 5.229735 1.353953 3.594691 3.737236 3.326915 17 C 6.231725 3.618489 3.615743 2.750722 3.592856 18 C 2.536994 6.247043 9.941938 4.301664 5.629432 19 C 6.547941 2.338905 2.347686 4.868625 4.351996 20 C 7.390773 4.115422 2.358339 4.139596 4.561036 21 C 5.882782 3.501791 5.724952 4.166488 1.341007 22 C 1.712878 6.004735 10.138689 5.045547 5.805697 23 C 7.500389 3.595751 1.342395 4.996479 4.855508 24 C 3.976103 7.614399 11.076918 5.080218 6.589899 25 C 7.020007 5.115606 6.188945 3.987504 2.087553 26 C 4.704167 8.718037 12.392294 6.456364 7.744597 27 C 4.965843 8.015495 10.982787 4.777052 6.640208 28 C 6.078373 9.985391 13.480027 7.370468 8.761820 29 C 6.284791 9.375866 12.190500 5.947413 7.798886 30 C 6.759987 10.283686 13.391096 7.154676 8.788479 31 C 8.184771 11.669691 14.638189 8.378084 10.026791 32 H 2.797607 2.363795 6.085858 3.310748 4.052608 33 H 3.249928 3.881966 7.410887 2.563645 2.075241 34 H 3.287521 2.290820 6.383464 3.356821 2.058668 35 H 4.398407 4.966278 6.939700 2.528932 5.178805 36 H 4.821846 3.933064 5.461969 3.119047 5.121155 37 H 3.891333 4.642165 7.090463 3.852292 5.910926 38 H 5.150459 4.565517 6.343883 0.976576 2.467614 39 H 6.426774 4.494819 4.501909 2.330654 3.837983 40 H 6.964677 2.577757 2.611277 5.841284 5.040335 41 H 8.344068 5.199781 2.600652 4.761875 5.374093 42 H 5.776386 3.074748 5.740685 4.830843 2.128783 43 H 2.450063 6.814778 11.100330 6.079118 6.608647 44 H 7.963101 6.117038 6.626146 4.580350 3.128757 45 H 4.437286 8.707075 12.648741 6.964549 8.007821 46 H 4.890850 7.379672 10.045174 3.836085 5.955739 47 H 6.782913 10.853904 14.482863 8.415321 9.683690 48 H 7.108391 9.842881 12.291782 6.101078 8.091488 6 7 8 9 10 6 N 0.000000 7 N 5.112272 0.000000 8 N 6.977187 2.255365 0.000000 9 N 7.602318 10.687043 12.801253 0.000000 10 C 3.188016 2.946215 4.380169 10.299309 0.000000 11 C 2.483226 4.440126 5.822395 10.023656 1.556574 12 C 3.560992 2.419130 3.596393 10.363397 1.549721 13 C 4.629660 3.312519 4.120021 11.727653 1.531614 14 C 3.006509 5.365512 6.862263 10.071559 2.546533 15 C 1.297239 4.891855 6.460281 8.860879 2.528795 16 C 5.497866 4.149762 4.286757 12.850955 2.570036 17 C 5.441007 3.598002 4.416958 12.083701 2.544529 18 C 1.375659 5.977856 7.785579 6.859337 4.379743 19 C 6.829634 5.040726 4.733640 14.140615 3.860582 20 C 6.783310 4.584840 4.851437 13.434512 3.839584 21 C 6.055701 2.199250 1.323756 12.336608 3.504431 22 C 2.314749 6.420801 7.938764 7.768685 4.752657 23 C 7.359958 5.198346 4.980245 14.382232 4.326789 24 C 2.448491 6.699363 8.665932 5.391904 5.479988 25 C 6.425706 1.323586 1.353520 11.810722 4.038369 26 C 3.733707 7.905485 9.792907 4.832563 6.779105 27 C 2.827469 6.473594 8.608098 4.832832 5.520639 28 C 4.869130 8.762998 10.732592 3.510082 7.872377 29 C 4.211447 7.491058 9.659357 3.509998 6.813732 30 C 5.062823 8.580467 10.674212 2.592211 7.890231 31 C 6.457467 9.712848 11.823928 1.163417 9.205972 32 H 3.328072 4.926449 5.929148 10.929623 2.141409 33 H 2.985728 2.715539 4.210475 9.391645 2.164697 34 H 4.007724 3.298725 3.918115 11.022700 2.202845 35 H 2.764053 5.291418 7.048051 9.269154 2.817885 36 H 4.040086 5.460417 6.744724 11.022270 2.762796 37 H 3.255281 6.375322 7.827184 10.144737 3.497074 38 H 3.749394 1.948971 4.035286 9.601360 1.929899 39 H 5.199814 3.504622 4.754175 11.358120 2.707901 40 H 7.573401 5.864056 5.260572 14.997858 4.724192 41 H 7.520163 5.176269 5.457650 13.824151 4.711226 42 H 6.391352 3.227038 2.153832 12.948471 3.904121 43 H 3.358450 7.255697 8.678372 7.738756 5.765926 44 H 7.139205 2.102681 2.149429 11.999102 4.872958 45 H 4.092286 8.333815 10.073226 5.636899 7.082149 46 H 2.451670 5.698496 7.886756 5.654140 4.725059 47 H 5.836010 9.728055 11.639759 3.490786 8.859325 48 H 4.845607 7.612678 9.830466 3.490600 7.136272 11 12 13 14 15 11 C 0.000000 12 C 2.546696 0.000000 13 C 2.519967 2.520613 0.000000 14 C 1.529683 3.904705 3.063887 0.000000 15 C 1.502689 2.887862 3.853371 2.489113 0.000000 16 C 3.163445 3.069421 1.395185 3.834909 4.483929 17 C 3.558237 3.637128 1.395832 3.610153 4.889544 18 C 3.664828 4.393245 5.858728 4.278426 2.217076 19 C 4.445274 4.370773 2.449734 4.858439 5.825999 20 C 4.737861 4.793957 2.440075 4.675024 6.150120 21 C 4.800245 2.523928 3.396547 5.988875 5.395862 22 C 3.912931 4.498137 6.151964 4.780923 2.437319 23 C 5.072703 5.064038 2.795305 5.187316 6.519632 24 C 4.923660 5.512733 6.979212 5.319173 3.577567 25 C 5.569256 3.465161 4.004069 6.468545 6.134941 26 C 6.152954 6.670254 8.286037 6.581359 4.721683 27 C 5.198911 5.739164 6.965038 5.370059 4.114506 28 C 7.342917 7.793757 9.379437 7.654726 5.969677 29 C 6.560404 7.010397 8.230150 6.636576 5.500047 30 C 7.520863 7.944822 9.357919 7.681611 6.297788 31 C 8.894152 9.266473 10.651477 8.985185 7.708189 32 H 1.094958 2.808925 2.634739 2.155548 2.114337 33 H 2.845202 1.092508 3.455072 4.184576 2.615447 34 H 2.743642 1.088846 2.862776 4.219035 3.067684 35 H 2.163129 4.183400 3.526761 1.090964 2.738192 36 H 2.169489 4.236315 2.690797 1.093227 3.442071 37 H 2.165334 4.704239 4.009957 1.093116 2.733680 38 H 3.225241 2.417421 2.705102 3.783223 3.729933 39 H 3.741869 3.882905 2.130651 3.608878 4.906575 40 H 5.162069 5.049429 3.426849 5.644965 6.475914 41 H 5.620608 5.707041 3.426421 5.378081 7.005702 42 H 4.963985 2.862619 3.703803 6.234307 5.560664 43 H 4.949852 5.358950 7.150516 5.830579 3.498376 44 H 6.419272 4.447938 4.796874 7.182590 6.978921 45 H 6.338513 6.863395 8.569134 6.878885 4.848587 46 H 4.544483 5.118767 6.103049 4.622926 3.706870 47 H 8.284567 8.708854 10.372578 8.625529 6.868062 48 H 7.025724 7.434080 8.468634 6.974121 6.134197 16 17 18 19 20 16 C 0.000000 17 C 2.374315 0.000000 18 C 6.615371 6.751739 0.000000 19 C 1.385795 2.786051 7.978846 0.000000 20 C 2.761696 1.391942 8.096260 2.428314 0.000000 21 C 3.429279 4.089230 6.830131 4.137599 4.708188 22 C 6.642529 7.242599 1.373309 8.004785 8.521874 23 C 2.370424 2.387805 8.611513 1.388718 1.387872 24 C 7.875040 7.709657 1.467725 9.227451 9.085622 25 C 4.596151 4.083328 7.274540 5.192041 4.730983 26 C 9.101672 9.077163 2.508256 10.468878 10.449774 27 C 8.045308 7.458912 2.477982 9.344319 8.834834 28 C 10.287187 10.057282 3.777499 11.644562 11.440404 29 C 9.361276 8.617554 3.758008 10.640243 9.979495 30 C 10.406954 9.855385 4.267172 11.725945 11.231014 31 C 11.746367 11.064262 5.695938 13.048639 12.427271 32 H 2.752634 3.850436 4.315646 3.984841 4.822675 33 H 4.122800 4.468768 3.600806 5.446777 5.718990 34 H 2.910538 4.164271 4.696766 4.191555 5.159667 35 H 4.558259 3.812600 4.074209 5.581127 4.973464 36 H 3.373558 2.983235 5.340246 4.160047 3.836181 37 H 4.559315 4.614437 4.326111 5.527862 5.571114 38 H 3.983141 2.870638 4.856756 5.031303 4.182985 39 H 3.354641 1.084369 6.525793 3.870363 2.149693 40 H 2.154345 3.869835 8.645554 1.083831 3.414554 41 H 3.846183 2.167084 8.858525 3.404154 1.084582 42 H 3.334279 4.587121 7.097391 3.967327 5.085115 43 H 7.560579 8.278324 2.219288 8.914298 9.546093 44 H 5.477624 4.609184 7.992223 5.952709 5.143267 45 H 9.242021 9.485385 2.740775 10.613964 10.834000 46 H 7.264901 6.484624 2.664807 8.518273 7.849300 47 H 11.229486 11.095132 4.655674 12.596384 12.477390 48 H 9.687763 8.686243 4.627726 10.908687 10.011394 21 22 23 24 25 21 C 0.000000 22 C 6.847571 0.000000 23 C 4.706617 8.830735 0.000000 24 C 7.845849 2.536584 9.743389 0.000000 25 C 2.089469 7.648874 5.227868 7.990549 0.000000 26 C 8.947739 3.031548 11.057333 1.403410 9.165872 27 C 7.958378 3.767101 9.667237 1.403414 7.746630 28 C 9.990928 4.412864 12.146428 2.424981 9.996672 29 C 9.112193 4.950442 10.889979 2.425623 8.708182 30 C 10.067969 5.213002 12.073912 2.799694 9.791350 31 C 11.301429 6.618081 13.333553 4.228488 10.874694 32 H 4.794059 4.234232 4.850733 5.688975 5.922810 33 H 3.249751 3.772925 6.101952 4.612990 3.889457 34 H 2.646802 4.484015 5.143439 5.961603 4.132774 35 H 6.301024 4.869691 5.727015 4.863486 6.450427 36 H 5.960295 5.803240 4.328721 6.375707 6.413721 37 H 6.873523 4.698222 5.951285 5.374430 7.495872 38 H 3.672218 5.581890 5.079358 5.530881 3.131926 39 H 4.555869 7.207716 3.375510 7.311458 4.109670 40 H 4.625945 8.522436 2.163937 9.959188 5.924476 41 H 5.520380 9.389412 2.146444 9.748291 5.209239 42 H 1.080795 6.913178 4.794827 8.231672 3.149392 43 H 7.578058 1.081164 9.802818 2.945731 8.442692 44 H 3.134724 8.479874 5.776977 8.571536 1.081199 45 H 9.134099 2.741197 11.320756 2.164210 9.577074 46 H 7.294169 4.026602 8.745205 2.147776 6.972109 47 H 10.877715 5.078864 13.147134 3.409874 10.943094 48 H 9.408753 5.891725 11.024979 3.410787 8.774051 26 27 28 29 30 26 C 0.000000 27 C 2.417763 0.000000 28 C 1.385793 2.792084 0.000000 29 C 2.792603 1.386377 2.430326 0.000000 30 C 2.411941 2.411470 1.403188 1.402313 0.000000 31 C 3.717493 3.717860 2.451782 2.451967 1.428794 32 H 6.810536 6.133460 8.076474 7.511839 8.386023 33 H 5.720777 4.880301 6.810149 6.118718 6.983799 34 H 7.008717 6.401214 8.225822 7.713204 8.539241 35 H 6.183736 4.664405 7.122361 5.844711 6.979804 36 H 7.659147 6.343062 8.713896 7.576919 8.680948 37 H 6.509998 5.583436 7.608191 6.827806 7.749756 38 H 6.872888 5.148872 7.716870 6.223385 7.437282 39 H 8.706221 6.881260 9.577198 7.945985 9.242325 40 H 11.143948 10.183287 12.369019 11.507185 12.538666 41 H 11.135360 9.366043 12.050592 10.429132 11.732386 42 H 9.268637 8.505682 10.394154 9.717738 10.600957 43 H 2.929882 4.309422 4.261245 5.310774 5.292894 44 H 9.749598 8.176925 10.472016 9.019530 10.140271 45 H 1.085386 3.406602 2.133976 3.877849 3.390612 46 H 3.396137 1.084792 3.876775 2.149769 3.399537 47 H 2.149678 3.877294 1.085242 3.412349 2.159392 48 H 3.877913 2.150716 3.412430 1.085333 2.158436 31 32 33 34 35 31 C 0.000000 32 H 9.784950 0.000000 33 H 8.297403 3.305846 0.000000 34 H 9.901323 2.580110 1.778706 0.000000 35 H 8.219610 3.061705 4.280805 4.723761 0.000000 36 H 9.956241 2.502370 4.740979 4.523721 1.775801 37 H 9.056487 2.485142 4.903926 4.855444 1.774373 38 H 8.601138 4.033313 2.562122 3.473685 3.482566 39 H 10.382118 4.303080 4.506942 4.623500 3.489670 40 H 13.888318 4.518078 6.125943 4.664503 6.462257 41 H 12.863106 5.800305 6.570653 6.163535 5.530039 42 H 11.882479 4.721061 3.644937 2.545586 6.706806 43 H 6.627139 5.173120 4.589639 5.249662 5.932327 44 H 11.128949 6.856286 4.778919 5.184372 7.046792 45 H 4.583565 6.842804 5.941376 7.037168 6.640617 46 H 4.598664 5.561053 4.374564 5.885197 3.825390 47 H 2.673011 8.957753 7.709397 9.074597 8.137012 48 H 2.673306 8.040575 6.600263 8.236605 6.072517 36 37 38 39 40 36 H 0.000000 37 H 1.774568 0.000000 38 H 3.979054 4.819567 0.000000 39 H 3.123410 4.665651 2.399827 0.000000 40 H 4.974847 6.188982 6.007927 4.954114 0.000000 41 H 4.500872 6.270665 4.736802 2.502048 4.302750 42 H 6.193528 7.011859 4.496979 5.223498 4.218478 43 H 6.849438 5.675471 6.559170 8.262602 9.366286 44 H 7.089757 8.242216 3.651139 4.467809 6.716190 45 H 7.965891 6.707145 7.412288 9.225853 11.201478 46 H 5.518470 4.987982 4.221158 5.852159 9.408128 47 H 9.697805 8.514758 8.754820 10.640213 13.284476 48 H 7.826246 7.250685 6.303271 7.909250 11.832292 41 42 43 44 45 41 H 0.000000 42 H 5.986877 0.000000 43 H 10.432058 7.577842 0.000000 44 H 5.415832 4.166417 9.276263 0.000000 45 H 11.591456 9.334138 2.286276 10.243201 0.000000 46 H 8.336153 7.904791 4.774452 7.373788 4.298260 47 H 13.108024 11.236249 4.719444 11.427672 2.460444 48 H 10.354985 10.104130 6.330125 8.964251 4.963127 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485748 4.306652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867468 0.0629238 0.0602293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0151786943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9608768426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000311 -0.000275 0.000615 Rot= 1.000000 0.000046 -0.000015 0.000024 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 813 242. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097857 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011920 0.000016965 -0.000001743 2 9 -0.000057446 0.000003312 -0.000000038 3 9 -0.000004396 -0.000004159 -0.000000031 4 8 0.000062058 0.000029587 0.000024433 5 7 -0.000022261 0.000044281 -0.000123888 6 7 -0.000018560 0.000065059 -0.000036784 7 7 0.000090466 -0.000048985 -0.000032139 8 7 -0.000083854 0.000051580 0.000049899 9 7 0.000054158 0.000007167 0.000013717 10 6 -0.000009117 0.000013725 0.000014805 11 6 0.000004172 -0.000049560 0.000023910 12 6 0.000042346 0.000052614 0.000021464 13 6 -0.000001658 -0.000019565 -0.000051803 14 6 -0.000002436 -0.000000721 -0.000013453 15 6 -0.000018562 -0.000054852 0.000027296 16 6 -0.000052904 -0.000037502 0.000026208 17 6 -0.000011255 0.000003858 -0.000014215 18 6 0.000003150 -0.000044355 0.000007183 19 6 0.000033133 -0.000002116 0.000047639 20 6 -0.000002683 0.000008613 -0.000007846 21 6 0.000007641 0.000040171 0.000004657 22 6 -0.000001720 0.000003429 -0.000013685 23 6 0.000010776 0.000019675 -0.000011134 24 6 0.000000823 -0.000005842 0.000024375 25 6 0.000011132 -0.000098567 0.000102325 26 6 0.000033611 -0.000007928 0.000044267 27 6 0.000026297 0.000023528 -0.000081947 28 6 0.000012285 -0.000021326 0.000053303 29 6 -0.000029503 0.000011316 -0.000051199 30 6 0.000028341 0.000003101 0.000015777 31 6 -0.000120657 -0.000011787 -0.000039044 32 1 0.000058191 0.000000492 -0.000031447 33 1 -0.000012236 0.000015288 0.000024683 34 1 0.000003821 0.000007126 -0.000025984 35 1 -0.000002950 -0.000013212 -0.000012284 36 1 0.000003425 0.000009756 0.000006371 37 1 -0.000011016 0.000011921 0.000004509 38 1 -0.000034226 -0.000019467 0.000028724 39 1 -0.000015642 -0.000002192 -0.000005150 40 1 -0.000009585 -0.000003815 0.000006243 41 1 -0.000002385 0.000002630 -0.000010441 42 1 0.000002077 0.000008603 -0.000009951 43 1 0.000002786 -0.000007813 0.000008676 44 1 0.000004904 -0.000016423 0.000009296 45 1 0.000008865 0.000011444 -0.000013611 46 1 0.000028272 0.000008725 -0.000003627 47 1 -0.000005513 -0.000007400 0.000013615 48 1 -0.000014084 0.000003622 -0.000011930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123888 RMS 0.000033106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119777 RMS 0.000028074 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= -7.52D-07 DEPred=-1.53D-06 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00357 0.00453 0.00565 0.00657 0.00902 Eigenvalues --- 0.00985 0.01179 0.01309 0.01502 0.01679 Eigenvalues --- 0.01695 0.01738 0.01775 0.01790 0.01967 Eigenvalues --- 0.02008 0.02062 0.02064 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02173 0.02190 0.02192 Eigenvalues --- 0.02199 0.02203 0.02220 0.02225 0.02242 Eigenvalues --- 0.02249 0.02261 0.02423 0.02448 0.02511 Eigenvalues --- 0.02545 0.02594 0.02687 0.03971 0.04881 Eigenvalues --- 0.05058 0.05466 0.05627 0.05673 0.05738 Eigenvalues --- 0.05958 0.06415 0.07383 0.09116 0.12680 Eigenvalues --- 0.14066 0.15857 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16069 0.16164 0.16864 Eigenvalues --- 0.17170 0.18687 0.19803 0.21860 0.22242 Eigenvalues --- 0.22491 0.22677 0.23307 0.23598 0.23886 Eigenvalues --- 0.24122 0.24460 0.24531 0.24897 0.24988 Eigenvalues --- 0.24999 0.25000 0.25115 0.25292 0.27229 Eigenvalues --- 0.27469 0.27658 0.28664 0.29276 0.29465 Eigenvalues --- 0.30000 0.32207 0.32797 0.34171 0.34410 Eigenvalues --- 0.34452 0.34494 0.34617 0.34799 0.35247 Eigenvalues --- 0.35330 0.35345 0.35390 0.35436 0.35490 Eigenvalues --- 0.35561 0.35760 0.35880 0.35893 0.36051 Eigenvalues --- 0.36690 0.39333 0.41138 0.41560 0.42211 Eigenvalues --- 0.42821 0.42904 0.44628 0.45261 0.46151 Eigenvalues --- 0.46449 0.46645 0.47325 0.47374 0.47617 Eigenvalues --- 0.47699 0.47973 0.48960 0.50454 0.51966 Eigenvalues --- 0.52622 0.52971 0.55165 0.56162 0.60158 Eigenvalues --- 0.62217 0.65216 1.25767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.37148202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17195 0.28634 -0.12904 -0.24263 -0.03131 RFO-DIIS coefs: -0.01921 -0.03610 Iteration 1 RMS(Cart)= 0.00369625 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00001 -0.00027 0.00015 -0.00013 3.30601 R2 3.23687 -0.00001 -0.00000 0.00002 0.00001 3.23688 R3 2.55860 -0.00002 -0.00012 0.00006 -0.00006 2.55854 R4 2.53676 0.00000 0.00016 -0.00011 0.00004 2.53680 R5 2.66223 -0.00002 0.00013 -0.00012 0.00001 2.66224 R6 1.84546 -0.00001 0.00005 -0.00003 0.00002 1.84548 R7 2.55274 -0.00008 -0.00001 -0.00002 -0.00004 2.55270 R8 2.72980 -0.00001 0.00017 -0.00016 0.00001 2.72981 R9 2.53414 0.00004 -0.00011 0.00009 -0.00002 2.53412 R10 2.45143 0.00004 0.00007 -0.00003 0.00004 2.45147 R11 2.59962 0.00003 -0.00014 0.00011 -0.00002 2.59959 R12 2.50121 0.00001 0.00002 -0.00002 0.00001 2.50122 R13 2.50154 -0.00005 0.00005 -0.00006 -0.00001 2.50153 R14 2.55778 0.00002 -0.00011 0.00009 -0.00002 2.55776 R15 2.19854 0.00004 -0.00004 0.00003 -0.00000 2.19853 R16 2.94150 0.00005 -0.00040 0.00040 0.00001 2.94151 R17 2.92855 0.00004 -0.00005 0.00005 -0.00000 2.92854 R18 2.89433 0.00012 -0.00031 0.00048 0.00017 2.89450 R19 2.89068 0.00000 -0.00011 0.00016 0.00005 2.89073 R20 2.83967 -0.00001 0.00007 -0.00003 0.00004 2.83971 R21 2.06917 -0.00006 0.00012 -0.00016 -0.00004 2.06913 R22 2.06454 -0.00001 0.00000 -0.00000 -0.00000 2.06454 R23 2.05762 -0.00003 0.00006 -0.00009 -0.00003 2.05759 R24 2.63652 0.00011 -0.00002 0.00019 0.00017 2.63669 R25 2.63774 0.00004 -0.00021 0.00019 -0.00002 2.63772 R26 2.06162 0.00000 -0.00004 0.00003 -0.00002 2.06161 R27 2.06590 -0.00001 0.00006 -0.00007 -0.00001 2.06589 R28 2.06569 -0.00001 0.00003 -0.00004 -0.00001 2.06567 R29 2.61877 -0.00003 0.00005 -0.00008 -0.00003 2.61875 R30 2.63039 -0.00001 0.00010 -0.00006 0.00004 2.63042 R31 2.04916 -0.00001 0.00001 -0.00002 -0.00000 2.04916 R32 2.59518 0.00000 0.00006 -0.00005 0.00001 2.59519 R33 2.77360 0.00003 -0.00005 0.00010 0.00005 2.77365 R34 2.62430 0.00002 -0.00007 0.00009 0.00002 2.62432 R35 2.04814 0.00001 -0.00003 0.00004 0.00001 2.04815 R36 2.62270 -0.00001 -0.00010 0.00004 -0.00006 2.62264 R37 2.04956 0.00001 -0.00005 0.00006 0.00001 2.04957 R38 2.04241 -0.00001 0.00002 -0.00002 -0.00000 2.04240 R39 2.04310 0.00001 -0.00004 0.00005 0.00001 2.04311 R40 2.65206 0.00004 -0.00006 0.00008 0.00002 2.65209 R41 2.65207 0.00009 -0.00022 0.00030 0.00007 2.65214 R42 2.04317 -0.00002 0.00001 -0.00002 -0.00001 2.04316 R43 2.61877 -0.00003 0.00004 -0.00009 -0.00006 2.61871 R44 2.05108 -0.00001 0.00003 -0.00003 0.00000 2.05108 R45 2.61987 -0.00004 0.00012 -0.00015 -0.00003 2.61984 R46 2.04996 -0.00002 0.00006 -0.00008 -0.00002 2.04994 R47 2.65164 0.00006 -0.00013 0.00019 0.00006 2.65170 R48 2.05081 0.00000 -0.00001 0.00002 0.00001 2.05082 R49 2.64999 0.00003 -0.00009 0.00009 -0.00000 2.64999 R50 2.05098 0.00001 -0.00003 0.00005 0.00002 2.05100 R51 2.70003 -0.00005 0.00012 -0.00015 -0.00003 2.70000 A1 1.56174 0.00000 0.00003 0.00002 0.00004 1.56178 A2 1.86053 -0.00008 -0.00013 -0.00013 -0.00026 1.86027 A3 2.09124 -0.00005 0.00017 -0.00014 0.00003 2.09126 A4 1.91237 0.00005 -0.00005 0.00016 0.00011 1.91248 A5 2.26720 -0.00000 -0.00006 0.00001 -0.00005 2.26714 A6 1.95572 -0.00002 -0.00003 0.00004 0.00002 1.95574 A7 1.79103 -0.00009 0.00002 -0.00016 -0.00014 1.79089 A8 1.79066 -0.00009 -0.00005 -0.00001 -0.00006 1.79060 A9 1.87945 -0.00001 -0.00028 -0.00002 -0.00030 1.87914 A10 1.90100 -0.00006 0.00015 -0.00053 -0.00038 1.90063 A11 1.93604 0.00001 0.00010 -0.00011 -0.00001 1.93603 A12 1.92229 0.00005 0.00027 0.00006 0.00033 1.92262 A13 1.90887 -0.00001 -0.00003 0.00034 0.00031 1.90918 A14 1.91592 0.00002 -0.00020 0.00025 0.00005 1.91597 A15 1.94078 -0.00002 -0.00026 0.00024 -0.00002 1.94076 A16 1.94588 -0.00000 0.00013 -0.00011 0.00001 1.94589 A17 1.85744 0.00002 0.00016 0.00006 0.00022 1.85766 A18 1.92573 0.00001 -0.00001 -0.00001 -0.00002 1.92571 A19 1.90775 -0.00001 -0.00010 -0.00002 -0.00012 1.90763 A20 1.88384 -0.00000 0.00010 -0.00017 -0.00007 1.88377 A21 1.91763 -0.00003 0.00016 -0.00028 -0.00012 1.91750 A22 1.90198 -0.00001 0.00011 -0.00014 -0.00003 1.90195 A23 1.88286 0.00002 -0.00018 0.00014 -0.00004 1.88281 A24 1.89875 0.00002 0.00006 0.00010 0.00016 1.89891 A25 1.95511 0.00001 -0.00024 0.00019 -0.00005 1.95507 A26 1.90689 -0.00001 0.00010 -0.00002 0.00008 1.90697 A27 2.14259 0.00009 -0.00033 0.00042 0.00009 2.14268 A28 2.10593 -0.00005 0.00020 -0.00027 -0.00007 2.10586 A29 2.03463 -0.00004 0.00014 -0.00016 -0.00002 2.03460 A30 1.92224 0.00003 -0.00007 0.00014 0.00007 1.92231 A31 1.92869 -0.00002 -0.00005 0.00001 -0.00004 1.92865 A32 1.92306 -0.00002 0.00008 -0.00010 -0.00002 1.92304 A33 1.89866 -0.00001 -0.00000 0.00000 0.00000 1.89866 A34 1.89655 -0.00000 -0.00001 0.00000 -0.00001 1.89654 A35 1.89398 0.00001 0.00005 -0.00006 -0.00001 1.89397 A36 1.98366 0.00001 0.00005 -0.00006 -0.00002 1.98364 A37 2.12115 0.00002 0.00010 0.00004 0.00014 2.12129 A38 2.17832 -0.00002 -0.00015 0.00002 -0.00013 2.17819 A39 2.08170 0.00007 -0.00012 0.00027 0.00015 2.08185 A40 2.04599 -0.00007 0.00022 -0.00032 -0.00010 2.04589 A41 2.15547 0.00000 -0.00010 0.00005 -0.00005 2.15542 A42 2.13202 0.00002 -0.00006 0.00011 0.00004 2.13206 A43 2.05735 0.00000 0.00011 -0.00008 0.00004 2.05739 A44 2.09380 -0.00003 -0.00005 -0.00003 -0.00008 2.09372 A45 2.00212 -0.00000 0.00001 -0.00001 -0.00001 2.00211 A46 2.07431 0.00004 -0.00011 0.00018 0.00007 2.07438 A47 2.20666 -0.00004 0.00011 -0.00018 -0.00007 2.20659 A48 2.04862 0.00001 -0.00002 0.00004 0.00002 2.04864 A49 2.11144 0.00000 -0.00003 0.00003 0.00000 2.11144 A50 2.12312 -0.00001 0.00005 -0.00007 -0.00002 2.12310 A51 2.06655 -0.00000 -0.00002 -0.00001 -0.00004 2.06651 A52 2.12245 -0.00000 -0.00006 0.00005 -0.00001 2.12244 A53 2.09419 0.00000 0.00008 -0.00003 0.00005 2.09423 A54 1.92688 0.00002 0.00008 -0.00011 -0.00003 1.92685 A55 2.14123 -0.00000 0.00014 -0.00002 0.00012 2.14135 A56 2.21504 -0.00002 -0.00022 0.00013 -0.00009 2.21495 A57 1.92152 0.00001 -0.00005 0.00001 -0.00004 1.92149 A58 2.10944 -0.00001 -0.00006 0.00004 -0.00002 2.10942 A59 2.25215 0.00000 0.00010 -0.00005 0.00006 2.25221 A60 2.06883 -0.00001 -0.00007 0.00002 -0.00004 2.06879 A61 2.08527 -0.00001 0.00000 -0.00000 0.00000 2.08527 A62 2.12908 0.00001 0.00006 -0.00002 0.00004 2.12913 A63 2.12487 -0.00005 0.00019 -0.00027 -0.00007 2.12480 A64 2.08232 0.00004 -0.00008 0.00015 0.00007 2.08240 A65 2.07599 0.00001 -0.00011 0.00011 -0.00000 2.07599 A66 2.00360 0.00011 0.00002 0.00010 0.00012 2.00372 A67 2.12260 -0.00006 0.00003 -0.00012 -0.00009 2.12251 A68 2.15696 -0.00005 -0.00005 0.00002 -0.00003 2.15693 A69 2.10802 -0.00001 0.00007 -0.00008 -0.00001 2.10801 A70 2.09931 0.00001 -0.00002 0.00007 0.00004 2.09935 A71 2.07578 -0.00000 -0.00004 0.00001 -0.00003 2.07575 A72 2.10821 0.00000 0.00003 -0.00002 0.00001 2.10822 A73 2.07335 0.00002 -0.00004 0.00009 0.00005 2.07340 A74 2.10161 -0.00002 0.00002 -0.00007 -0.00006 2.10155 A75 2.08952 -0.00002 0.00010 -0.00009 0.00000 2.08953 A76 2.10171 -0.00001 0.00003 -0.00007 -0.00004 2.10167 A77 2.09193 0.00003 -0.00012 0.00016 0.00004 2.09197 A78 2.08921 -0.00003 0.00013 -0.00015 -0.00003 2.08919 A79 2.10244 0.00000 -0.00002 -0.00000 -0.00003 2.10241 A80 2.09153 0.00003 -0.00010 0.00016 0.00005 2.09158 A81 2.09538 0.00004 -0.00020 0.00022 0.00003 2.09541 A82 2.09324 -0.00000 0.00012 -0.00007 0.00005 2.09329 A83 2.09457 -0.00004 0.00008 -0.00015 -0.00008 2.09449 A84 3.14234 -0.00009 0.00013 -0.00320 -0.00306 3.13928 A85 3.14123 -0.00001 0.00006 -0.00027 -0.00021 3.14102 D1 0.00540 -0.00001 -0.00012 -0.00007 -0.00019 0.00521 D2 -3.12518 -0.00001 0.00037 -0.00046 -0.00009 -3.12527 D3 -0.00445 0.00000 0.00022 -0.00019 0.00003 -0.00442 D4 3.12512 0.00001 -0.00005 0.00024 0.00019 3.12531 D5 -2.84994 -0.00002 -0.00113 0.00033 -0.00079 -2.85074 D6 -0.76556 -0.00000 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-0.00038 -0.00111 -2.98810 D43 1.21537 -0.00001 -0.00099 -0.00010 -0.00109 1.21429 D44 -0.89454 -0.00002 -0.00101 -0.00026 -0.00127 -0.89581 D45 -0.88421 -0.00000 -0.00072 0.00024 -0.00048 -0.88469 D46 -2.96502 0.00002 -0.00098 0.00052 -0.00047 -2.96549 D47 1.20825 0.00001 -0.00100 0.00035 -0.00065 1.20760 D48 -3.05445 0.00002 0.00026 0.00020 0.00046 -3.05399 D49 0.07688 0.00001 0.00039 -0.00017 0.00022 0.07711 D50 1.15822 0.00003 0.00056 0.00008 0.00065 1.15886 D51 -1.99364 0.00003 0.00070 -0.00029 0.00041 -1.99322 D52 -0.95268 -0.00003 0.00038 -0.00036 0.00002 -0.95267 D53 2.17865 -0.00004 0.00051 -0.00073 -0.00022 2.17843 D54 1.11586 -0.00000 -0.00024 0.00023 -0.00001 1.11585 D55 -0.98237 -0.00001 -0.00016 0.00013 -0.00003 -0.98240 D56 -3.07530 0.00000 -0.00024 0.00026 0.00001 -3.07529 D57 -1.05270 0.00000 -0.00021 0.00021 0.00000 -1.05270 D58 3.13225 -0.00000 -0.00013 0.00011 -0.00002 3.13223 D59 1.03932 0.00001 -0.00021 0.00024 0.00002 1.03934 D60 -3.12169 0.00000 -0.00027 0.00044 0.00017 -3.12152 D61 1.06326 0.00000 -0.00019 0.00034 0.00015 1.06342 D62 -1.02967 0.00001 -0.00027 0.00047 0.00020 -1.02947 D63 1.88319 0.00001 -0.00116 -0.00005 -0.00121 1.88198 D64 -1.24612 0.00001 -0.00061 -0.00049 -0.00110 -1.24721 D65 -2.23436 -0.00001 -0.00141 0.00017 -0.00124 -2.23560 D66 0.91952 0.00000 -0.00086 -0.00026 -0.00112 0.91839 D67 -0.15082 -0.00002 -0.00148 0.00004 -0.00144 -0.15226 D68 3.00306 -0.00001 -0.00093 -0.00040 -0.00133 3.00173 D69 -0.00621 0.00000 -0.00022 0.00011 -0.00010 -0.00632 D70 3.12728 -0.00001 -0.00006 -0.00020 -0.00026 3.12702 D71 -3.13794 0.00001 -0.00035 0.00047 0.00012 -3.13782 D72 -0.00444 -0.00000 -0.00019 0.00016 -0.00003 -0.00447 D73 -3.12955 0.00001 0.00008 0.00013 0.00021 -3.12934 D74 0.01868 0.00001 0.00016 0.00010 0.00026 0.01895 D75 0.00239 0.00000 0.00020 -0.00021 -0.00001 0.00239 D76 -3.13256 0.00000 0.00029 -0.00024 0.00005 -3.13251 D77 3.13663 -0.00001 0.00019 -0.00032 -0.00012 3.13651 D78 -0.00249 -0.00001 0.00014 -0.00026 -0.00013 -0.00262 D79 0.00298 0.00000 0.00004 -0.00001 0.00003 0.00301 D80 -3.13615 0.00000 -0.00001 0.00004 0.00003 -3.13612 D81 0.00092 -0.00000 -0.00006 0.00011 0.00005 0.00097 D82 -3.14097 0.00000 -0.00008 0.00010 0.00002 -3.14095 D83 3.13574 0.00000 -0.00015 0.00015 -0.00000 3.13574 D84 -0.00615 0.00000 -0.00017 0.00013 -0.00003 -0.00618 D85 0.00291 0.00001 -0.00029 0.00041 0.00012 0.00303 D86 -3.12540 0.00000 0.00002 -0.00006 -0.00005 -3.12544 D87 3.12956 0.00000 0.00002 0.00015 0.00017 3.12973 D88 0.00125 -0.00000 0.00032 -0.00032 0.00000 0.00125 D89 -2.95870 -0.00002 -0.00064 -0.00070 -0.00134 -2.96004 D90 0.18517 -0.00002 -0.00070 -0.00057 -0.00127 0.18390 D91 0.19840 -0.00001 -0.00096 -0.00044 -0.00139 0.19700 D92 -2.94092 -0.00001 -0.00101 -0.00031 -0.00132 -2.94224 D93 -3.14086 -0.00000 0.00005 -0.00005 -0.00001 -3.14087 D94 0.00065 0.00000 0.00011 -0.00009 0.00002 0.00067 D95 -0.00176 -0.00000 0.00010 -0.00011 -0.00000 -0.00176 D96 3.13976 -0.00000 0.00017 -0.00014 0.00002 3.13978 D97 3.13899 0.00000 -0.00004 0.00000 -0.00003 3.13896 D98 -0.00252 -0.00000 -0.00010 0.00004 -0.00006 -0.00258 D99 -0.00231 0.00000 -0.00002 0.00002 0.00000 -0.00231 D100 3.13936 -0.00000 -0.00008 0.00006 -0.00003 3.13933 D101 -3.13084 -0.00000 -0.00009 0.00005 -0.00004 -3.13088 D102 0.02411 -0.00000 -0.00006 -0.00007 -0.00013 0.02397 D103 0.00848 -0.00000 -0.00004 -0.00008 -0.00012 0.00837 D104 -3.11976 -0.00000 -0.00001 -0.00020 -0.00021 -3.11996 D105 3.13261 0.00000 0.00007 -0.00003 0.00004 3.13264 D106 -0.00542 0.00000 0.00003 -0.00000 0.00003 -0.00539 D107 -0.00677 0.00000 0.00002 0.00009 0.00011 -0.00666 D108 3.13838 0.00000 -0.00002 0.00012 0.00010 3.13849 D109 -0.00448 0.00000 0.00002 0.00003 0.00005 -0.00443 D110 -3.13949 -0.00000 0.00002 -0.00004 -0.00002 -3.13950 D111 3.12393 0.00000 -0.00001 0.00015 0.00014 3.12407 D112 -0.01107 0.00000 -0.00001 0.00008 0.00007 -0.01100 D113 0.00109 -0.00000 0.00001 -0.00005 -0.00004 0.00106 D114 -3.13824 -0.00000 -0.00003 0.00002 -0.00001 -3.13825 D115 3.13907 -0.00000 0.00005 -0.00008 -0.00003 3.13904 D116 -0.00027 -0.00000 0.00001 -0.00001 -0.00000 -0.00027 D117 -0.00133 0.00000 0.00001 0.00001 0.00002 -0.00131 D118 -3.14006 -0.00000 0.00007 -0.00007 -0.00000 -3.14006 D119 3.13371 0.00000 0.00001 0.00007 0.00009 3.13380 D120 -0.00502 0.00000 0.00007 -0.00001 0.00006 -0.00495 D121 0.00302 -0.00000 -0.00003 0.00000 -0.00003 0.00299 D122 -3.14144 0.00000 -0.00009 0.00008 -0.00000 -3.14145 D123 -3.14082 -0.00000 0.00002 -0.00007 -0.00006 -3.14087 D124 -0.00209 -0.00000 -0.00004 0.00001 -0.00003 -0.00212 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.015787 0.000006 NO RMS Displacement 0.003696 0.000004 NO Predicted change in Energy=-6.820340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759617 -1.641179 2.626958 2 9 0 -3.561396 -1.004123 1.756450 3 9 0 -6.955342 -0.902202 -1.473116 4 8 0 -0.769634 0.268828 -1.208213 5 7 0 -2.130909 1.985941 0.759486 6 7 0 1.554408 -1.071559 0.258730 7 7 0 -1.848299 2.694668 -0.355225 8 7 0 -3.719624 3.484634 0.625151 9 7 0 8.608054 0.943355 -1.739137 10 6 0 -1.496401 -0.218846 -0.104270 11 6 0 -0.874459 -1.586111 0.304031 12 6 0 -1.374974 0.793026 1.063206 13 6 0 -2.971405 -0.418800 -0.465509 14 6 0 -0.803646 -2.540073 -0.889681 15 6 0 0.487621 -1.411088 0.914152 16 6 0 -3.933953 -0.795889 0.471559 17 6 0 -3.418197 -0.214565 -1.772025 18 6 0 2.653676 -0.967843 1.079251 19 6 0 -5.274816 -0.964767 0.165035 20 6 0 -4.753474 -0.373303 -2.131733 21 6 0 -3.253700 2.458713 1.319930 22 6 0 2.409695 -1.239814 2.403070 23 6 0 -5.661624 -0.745966 -1.150668 24 6 0 3.940086 -0.572642 0.493363 25 6 0 -2.829702 3.582096 -0.389997 26 6 0 5.138252 -0.654043 1.219564 27 6 0 3.976872 -0.097648 -0.826753 28 6 0 6.340115 -0.263625 0.650846 29 6 0 5.173508 0.293939 -1.407031 30 6 0 6.362817 0.214125 -0.668346 31 6 0 7.599690 0.616137 -1.259906 32 1 0 -1.534017 -2.010706 1.067960 33 1 0 -0.323364 1.061230 1.188710 34 1 0 -1.755666 0.385082 1.998197 35 1 0 -0.133207 -2.139490 -1.651409 36 1 0 -1.794930 -2.676829 -1.329891 37 1 0 -0.427746 -3.515769 -0.570931 38 1 0 -0.980837 1.219358 -1.283098 39 1 0 -2.686225 0.070738 -2.519468 40 1 0 -5.989121 -1.254065 0.927121 41 1 0 -5.090802 -0.212825 -3.149959 42 1 0 -3.679891 2.036543 2.218957 43 1 0 3.093081 -1.215393 3.240514 44 1 0 -2.894824 4.324622 -1.173193 45 1 0 5.137815 -1.037063 2.235122 46 1 0 3.049751 -0.038481 -1.386837 47 1 0 7.263452 -0.330884 1.217142 48 1 0 5.195268 0.663375 -2.427333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453625 0.000000 3 F 8.767969 4.686081 0.000000 4 O 4.549205 4.266564 6.301148 0.000000 5 N 4.999859 3.461316 6.049878 2.945061 0.000000 6 N 2.562159 5.330963 8.685840 3.057733 4.814626 7 N 5.873177 4.590743 6.345789 2.788514 1.350830 8 N 7.095406 4.631826 5.840970 4.733400 2.188182 9 N 9.345618 12.810438 15.674698 9.416894 11.074992 10 C 3.817362 2.888450 5.669281 1.408796 2.451481 11 C 2.840638 3.109318 6.372057 2.395551 3.813877 12 C 3.595435 2.913892 6.359813 2.408436 1.444552 13 C 4.997808 2.372296 4.137716 2.423271 2.826628 14 C 3.952031 4.119021 6.392681 2.827109 4.996617 15 C 1.749465 4.155674 7.832989 2.984500 4.291902 16 C 5.233532 1.353922 3.594698 3.737402 3.327529 17 C 6.232207 3.618569 3.615741 2.750716 3.592754 18 C 2.536974 6.251963 9.942440 4.298942 5.631993 19 C 6.552326 2.338794 2.347684 4.868699 4.352493 20 C 7.392349 4.115453 2.358332 4.139591 4.561034 21 C 5.884229 3.503777 5.727042 4.166256 1.340997 22 C 1.712885 6.010623 10.141139 5.042370 5.807232 23 C 7.503612 3.595683 1.342418 4.996468 4.855713 24 C 3.976102 7.619304 11.076371 5.077883 6.593493 25 C 7.019105 5.116250 6.188940 3.986365 2.087423 26 C 4.704003 8.723226 12.392220 6.453596 7.747380 27 C 4.966019 8.019983 10.980819 4.775891 6.645487 28 C 6.078210 9.990526 13.479175 7.368048 8.765307 29 C 6.284917 9.380358 12.187867 5.946519 7.804561 30 C 6.759958 10.288526 13.389070 7.153063 8.793260 31 C 8.184729 11.674480 14.635565 8.376687 10.031893 32 H 2.797817 2.365902 6.089056 3.310819 4.052730 33 H 3.247217 3.882378 7.411040 2.563649 2.075222 34 H 3.290550 2.291068 6.383083 3.356612 2.058631 35 H 4.398849 4.965384 6.935718 2.530111 5.179036 36 H 4.822337 3.929866 5.458906 3.121367 5.120527 37 H 3.892352 4.641640 7.089017 3.853075 5.910971 38 H 5.147852 4.565304 6.342857 0.976587 2.466265 39 H 6.425744 4.494966 4.501869 2.330655 3.837696 40 H 6.970278 2.577617 2.611231 5.841396 5.040986 41 H 8.345080 5.199815 2.600682 4.761813 5.373946 42 H 5.779389 3.077922 5.744233 4.831140 2.128841 43 H 2.450062 6.821228 11.103477 6.075743 6.610153 44 H 7.961587 6.117405 6.625515 4.578987 3.128617 45 H 4.437016 8.712433 12.649650 6.961312 8.009395 46 H 4.891207 7.383765 10.042676 3.835889 5.961898 47 H 6.782649 10.859164 14.482334 8.412637 9.686648 48 H 7.108574 9.847017 12.288160 6.100982 8.098016 6 7 8 9 10 6 N 0.000000 7 N 5.112713 0.000000 8 N 6.979153 2.255446 0.000000 9 N 7.602978 10.691943 12.807014 0.000000 10 C 3.188468 2.945399 4.380700 10.301627 0.000000 11 C 2.483186 4.439375 5.823275 10.024510 1.556578 12 C 3.564427 2.419138 3.596391 10.369985 1.549719 13 C 4.629644 3.311679 4.121428 11.728661 1.531703 14 C 3.005961 5.364649 6.862561 10.071542 2.546542 15 C 1.297263 4.891327 6.461619 8.861421 2.528828 16 C 5.499400 4.149399 4.288637 12.853564 2.570256 17 C 5.439229 3.596601 4.418301 12.081911 2.544547 18 C 1.375646 5.978252 7.787793 6.859345 4.380053 19 C 6.830702 5.040154 4.735768 14.142167 3.860744 20 C 6.781686 4.583500 4.853137 13.431983 3.839660 21 C 6.058620 2.199312 1.323751 12.343234 3.505106 22 C 2.314740 6.420191 7.940400 7.768125 4.752549 23 C 7.359588 5.197321 4.982257 14.381371 4.326879 24 C 2.448557 6.700808 8.668911 5.391867 5.480669 25 C 6.426335 1.323590 1.353508 11.815473 4.038130 26 C 3.733826 7.906056 9.795098 4.831679 6.779422 27 C 2.827563 6.477036 8.612597 4.833630 5.522082 28 C 4.869240 8.764349 10.735383 3.508898 7.872941 29 C 4.211559 7.495036 9.664268 3.511146 6.815264 30 C 5.062929 8.583331 10.678248 2.592192 7.891322 31 C 6.457554 9.716133 11.828296 1.163414 9.207148 32 H 3.327946 4.925929 5.930575 10.930137 2.141566 33 H 2.989930 2.716116 4.210115 9.399809 2.164811 34 H 4.012997 3.298691 3.917858 11.031139 2.202798 35 H 2.763540 5.290626 7.048113 9.269373 2.817945 36 H 4.039638 5.459469 6.744647 11.022491 2.762779 37 H 3.254448 6.374482 7.827689 10.143677 3.497070 38 H 3.748734 1.946787 4.034085 9.603696 1.929733 39 H 5.196749 3.503010 4.755127 11.354784 2.707900 40 H 7.575282 5.863729 5.262801 15.000505 4.724403 41 H 7.517673 5.174735 5.459193 13.819763 4.711260 42 H 6.395364 3.227115 2.153779 12.955893 3.905354 43 H 3.358458 7.255009 8.680053 7.737703 5.765765 44 H 7.138967 2.102626 2.149399 12.002895 4.872503 45 H 4.092447 8.333157 10.074322 5.635544 7.082024 46 H 2.451774 5.703089 7.892077 5.655338 4.727051 47 H 5.836123 9.728839 11.642018 3.488728 8.859668 48 H 4.845698 7.617850 9.836283 3.492722 7.138163 11 12 13 14 15 11 C 0.000000 12 C 2.546989 0.000000 13 C 2.520315 2.520731 0.000000 14 C 1.529708 3.905090 3.062499 0.000000 15 C 1.502712 2.889567 3.853954 2.489135 0.000000 16 C 3.164336 3.069702 1.395274 3.833272 4.486054 17 C 3.558335 3.637105 1.395822 3.608655 4.889031 18 C 3.664828 4.396697 5.859119 4.278046 2.217097 19 C 4.446181 4.370962 2.449768 4.856477 5.828041 20 C 4.738207 4.793978 2.440111 4.673192 6.150081 21 C 4.801400 2.523893 3.398171 5.989408 5.397917 22 C 3.912998 4.500155 6.152971 4.781051 2.437330 23 C 5.073356 5.064099 2.795310 5.185256 6.520666 24 C 4.923699 5.517213 6.979385 5.318514 3.577648 25 C 5.569112 3.465104 4.004118 6.468040 6.134927 26 C 6.153019 6.673872 8.286215 6.581199 4.721733 27 C 5.199001 5.745216 6.965070 5.368683 4.114699 28 C 7.342978 7.798023 9.379485 7.654330 5.969731 29 C 6.560505 7.016678 8.230071 6.635183 5.500231 30 C 7.520940 7.950272 9.357855 7.680677 6.297900 31 C 8.894212 9.272149 10.651302 8.984141 7.708287 32 H 1.094937 2.808243 2.636622 2.155466 2.114290 33 H 2.845132 1.092506 3.455294 4.185662 2.616378 34 H 2.744509 1.088831 2.862533 4.219327 3.071436 35 H 2.163199 4.184588 3.524557 1.090956 2.738266 36 H 2.169478 4.235938 2.688855 1.093220 3.442074 37 H 2.165338 4.704610 4.009056 1.093108 2.733688 38 H 3.225050 2.417074 2.704511 3.784111 3.728743 39 H 3.741629 3.882864 2.130663 3.607859 4.904983 40 H 5.163165 5.049699 3.426908 5.643026 6.478659 41 H 5.620810 5.707002 3.426447 5.376303 7.005115 42 H 4.965986 2.862645 3.706349 6.235530 5.563887 43 H 4.949924 5.360778 7.151725 5.830762 3.498382 44 H 6.418787 4.447876 4.796534 7.181744 6.978275 45 H 6.338613 6.865787 8.569429 6.879273 4.848624 46 H 4.544625 5.125652 6.103099 4.621017 3.707170 47 H 8.284622 8.712593 10.372625 8.625387 6.868080 48 H 7.025818 7.441019 8.468437 6.972333 6.134399 16 17 18 19 20 16 C 0.000000 17 C 2.374365 0.000000 18 C 6.617833 6.750174 0.000000 19 C 1.385781 2.786043 7.981027 0.000000 20 C 2.761761 1.391961 8.095047 2.428326 0.000000 21 C 3.431459 4.090680 6.833470 4.139916 4.709949 22 C 6.646027 7.242022 1.373315 8.008505 8.522105 23 C 2.370435 2.387768 8.611968 1.388729 1.387841 24 C 7.877234 7.707433 1.467753 9.229083 9.083439 25 C 4.596564 4.083009 7.275169 5.192361 4.730722 26 C 9.104095 9.074996 2.508241 10.470939 10.447787 27 C 8.047007 7.456156 2.478092 9.345013 8.831643 28 C 10.289408 10.054718 3.777471 11.646211 11.437766 29 C 9.362834 8.614475 3.758090 10.640639 9.975740 30 C 10.408794 9.852417 4.267185 11.726842 11.227578 31 C 11.748052 11.061020 5.695937 13.049238 12.423355 32 H 2.755207 3.852502 4.315608 3.987836 4.825353 33 H 4.123051 4.468959 3.604426 5.446967 5.719188 34 H 2.910370 4.163912 4.702890 4.191300 5.159296 35 H 4.556087 3.809336 4.073816 5.578135 4.969607 36 H 3.370249 2.982150 5.339915 4.156388 3.834340 37 H 4.558291 4.613390 4.325527 5.526603 5.569840 38 H 3.982579 2.869827 4.855330 5.030482 4.182050 39 H 3.354715 1.084367 6.522575 3.870352 2.149658 40 H 2.154340 3.869833 8.648874 1.083837 3.414550 41 H 3.846252 2.167098 8.856253 3.404182 1.084586 42 H 3.337757 4.589544 7.102066 3.971177 5.088070 43 H 7.564543 8.277919 2.219328 8.918693 9.546654 44 H 5.477648 4.608333 7.991843 5.952550 5.142361 45 H 9.244744 9.483621 2.740762 10.616655 10.832710 46 H 7.266322 6.481800 2.664991 8.518494 7.845847 47 H 11.231830 11.092622 4.655616 12.598290 12.474906 48 H 9.688948 8.682856 4.627817 10.908432 10.006976 21 22 23 24 25 21 C 0.000000 22 C 6.850280 0.000000 23 C 4.708707 8.832844 0.000000 24 C 7.850025 2.536573 9.742983 0.000000 25 C 2.089406 7.648747 5.227861 7.992009 0.000000 26 C 8.951212 3.031310 11.057295 1.403423 9.166453 27 C 7.963945 3.767274 9.665705 1.403452 7.749886 28 C 9.995003 4.412645 12.145775 2.424960 9.997924 29 C 9.118136 4.950549 10.887939 2.425652 8.711929 30 C 10.073174 5.212937 12.072349 2.799678 9.794035 31 C 11.306933 6.618006 13.331531 4.228457 10.877770 32 H 4.795467 4.234343 4.853763 5.688937 5.923165 33 H 3.249162 3.773471 6.102104 4.618447 3.889578 34 H 2.646526 4.489370 5.143067 5.968530 4.132545 35 H 6.301572 4.869761 5.723290 4.862795 6.449713 36 H 5.960147 5.803351 4.325699 6.375129 6.413135 37 H 6.874285 4.698481 5.949906 5.373330 7.495453 38 H 3.671194 5.579522 5.078366 5.530150 3.130250 39 H 4.556910 7.205368 3.375443 7.307468 4.109120 40 H 4.628342 8.527529 2.163938 9.962010 5.924963 41 H 5.521953 9.388732 2.146448 9.744752 5.208781 42 H 1.080793 6.917476 4.798333 8.237085 3.149317 43 H 7.580853 1.081169 9.805494 2.945741 8.442504 44 H 3.134657 8.478829 5.776379 8.571850 1.081195 45 H 9.136496 2.740795 11.321493 2.164248 9.576493 46 H 7.300416 4.026943 8.743247 2.147830 6.976406 47 H 10.881310 5.078537 13.146726 3.409848 10.943769 48 H 9.415429 5.891888 11.022170 3.410818 8.778942 26 27 28 29 30 26 C 0.000000 27 C 2.417807 0.000000 28 C 1.385764 2.792089 0.000000 29 C 2.792653 1.386362 2.430372 0.000000 30 C 2.411945 2.411437 1.403221 1.402313 0.000000 31 C 3.717500 3.717784 2.451832 2.451901 1.428780 32 H 6.810484 6.133485 8.076400 7.511848 8.385978 33 H 5.724715 4.888468 6.815166 6.127169 6.990798 34 H 7.015138 6.409007 8.232730 7.721226 8.546897 35 H 6.183634 4.662824 7.122019 5.843160 6.978843 36 H 7.659008 6.341847 8.713543 7.575654 8.680098 37 H 6.509661 5.581188 7.607438 6.825466 7.748119 38 H 6.871404 5.149916 7.715939 6.224766 7.437585 39 H 8.702190 6.876809 9.572748 7.941205 9.237553 40 H 11.147376 10.185009 12.372040 11.508644 12.540793 41 H 11.131979 9.361264 12.046351 10.423563 11.727152 42 H 9.273494 8.512176 10.399532 9.724563 10.607248 43 H 2.929519 4.309653 4.260924 5.310926 5.292815 44 H 9.748985 8.179041 10.472022 9.022143 10.141745 45 H 1.085386 3.406666 2.133932 3.877901 3.390609 46 H 3.396186 1.084780 3.876768 2.149710 3.399477 47 H 2.149631 3.877307 1.085249 3.412411 2.159454 48 H 3.877976 2.150697 3.412504 1.085344 2.158478 31 32 33 34 35 31 C 0.000000 32 H 9.784880 0.000000 33 H 8.304734 3.304096 0.000000 34 H 9.909153 2.579587 1.778745 0.000000 35 H 8.218544 3.061671 4.283345 4.724984 0.000000 36 H 9.955271 2.502296 4.741513 4.522501 1.775790 37 H 9.054671 2.484957 4.904706 4.855968 1.774353 38 H 8.601736 4.033212 2.562637 3.473222 3.483675 39 H 10.377091 4.304607 4.507191 4.623208 3.486623 40 H 13.890160 4.521094 6.126160 4.664349 6.459453 41 H 12.857219 5.802925 6.570824 6.163127 5.525888 42 H 11.889028 4.723325 3.644025 2.545329 6.708052 43 H 6.627051 5.173254 4.589663 5.255019 5.932437 44 H 11.130823 6.856453 4.779197 5.184146 7.045564 45 H 4.583571 6.842777 5.943255 7.042635 6.641095 46 H 4.598541 5.561172 4.384143 5.893208 3.823018 47 H 2.673138 8.957652 7.713531 9.081142 8.136966 48 H 2.673268 8.040589 6.609792 8.244892 6.070483 36 37 38 39 40 36 H 0.000000 37 H 1.774551 0.000000 38 H 3.980604 4.820219 0.000000 39 H 3.123880 4.664821 2.399227 0.000000 40 H 4.970875 6.187759 6.007146 4.954110 0.000000 41 H 4.499637 6.269363 4.735835 2.501983 4.302759 42 H 6.193810 7.013422 4.496340 5.225365 4.222499 43 H 6.849603 5.675832 6.556515 8.260261 9.372283 44 H 7.089050 8.241415 3.649396 4.466710 6.716230 45 H 7.966248 6.707711 7.409940 9.222199 11.205654 46 H 5.516798 4.985000 4.223572 5.847753 9.409212 47 H 9.697686 8.514413 8.753442 10.635771 13.287855 48 H 7.824590 7.247742 6.305765 7.904281 11.832984 41 42 43 44 45 41 H 0.000000 42 H 5.989624 0.000000 43 H 10.431646 7.582336 0.000000 44 H 5.414642 4.166331 9.275106 0.000000 45 H 11.588920 9.338054 2.285509 10.241464 0.000000 46 H 8.331123 7.911735 4.774870 7.377011 4.298344 47 H 13.103935 11.241223 4.718939 11.427074 2.460347 48 H 10.348583 10.111481 6.330359 8.968121 4.963192 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485654 4.306754 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866131 0.0628985 0.0602277 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8394959405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7852013016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000159 -0.000065 -0.000429 Rot= 1.000000 0.000005 0.000012 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1536 432. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097903 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013919 0.000002272 0.000027848 2 9 -0.000009276 -0.000005579 -0.000007307 3 9 0.000006869 -0.000001684 0.000000988 4 8 0.000028762 -0.000047545 -0.000000225 5 7 -0.000022263 -0.000023971 -0.000074436 6 7 -0.000009353 0.000020371 -0.000031951 7 7 0.000020468 0.000008975 0.000032310 8 7 -0.000072893 0.000037704 0.000012090 9 7 0.000004095 0.000031033 -0.000097414 10 6 0.000035809 0.000030911 -0.000034208 11 6 -0.000018017 -0.000040443 0.000037639 12 6 0.000030742 -0.000001370 0.000026099 13 6 -0.000008318 -0.000020331 0.000037732 14 6 -0.000001238 0.000007620 -0.000003970 15 6 -0.000013720 0.000007321 -0.000021766 16 6 -0.000013002 -0.000006346 -0.000006695 17 6 -0.000021924 -0.000003937 -0.000028346 18 6 0.000012208 -0.000024120 0.000008377 19 6 0.000023583 -0.000003329 0.000029393 20 6 0.000021499 0.000014413 -0.000007690 21 6 0.000027354 0.000056485 0.000010227 22 6 -0.000014267 0.000000289 -0.000013026 23 6 -0.000022436 0.000004348 0.000000412 24 6 -0.000018053 0.000005558 0.000009476 25 6 0.000005729 -0.000038516 0.000047806 26 6 0.000015311 -0.000008409 0.000030147 27 6 0.000007873 0.000006812 -0.000049813 28 6 0.000055398 -0.000006696 0.000032874 29 6 -0.000031309 0.000003533 -0.000025533 30 6 -0.000042404 0.000027513 -0.000103394 31 6 0.000006868 -0.000060108 0.000193872 32 1 0.000009500 0.000005914 -0.000020565 33 1 -0.000006304 0.000001794 0.000018606 34 1 0.000006898 0.000008470 -0.000005282 35 1 0.000003090 -0.000004801 -0.000016222 36 1 0.000008033 0.000004450 0.000006563 37 1 -0.000004417 0.000008864 0.000004152 38 1 -0.000014547 0.000012290 0.000000751 39 1 -0.000010499 0.000000492 -0.000001927 40 1 -0.000005984 -0.000001816 0.000003933 41 1 -0.000002513 0.000002127 -0.000006226 42 1 0.000009429 -0.000003241 -0.000011905 43 1 -0.000002386 -0.000008875 0.000006360 44 1 0.000002682 -0.000010120 0.000007758 45 1 0.000010226 0.000011331 -0.000018381 46 1 0.000014148 0.000004739 0.000001390 47 1 -0.000005301 -0.000004484 0.000003213 48 1 -0.000010072 0.000000092 -0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193872 RMS 0.000029341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186646 RMS 0.000019423 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= -4.68D-07 DEPred=-6.82D-07 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00211 0.00376 0.00542 0.00659 0.00865 Eigenvalues --- 0.01001 0.01174 0.01307 0.01506 0.01684 Eigenvalues --- 0.01694 0.01719 0.01791 0.01875 0.01988 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02183 0.02189 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02404 0.02437 0.02502 0.02544 Eigenvalues --- 0.02589 0.02706 0.03972 0.04310 0.04883 Eigenvalues --- 0.05196 0.05473 0.05649 0.05687 0.05932 Eigenvalues --- 0.06330 0.06775 0.07797 0.09232 0.12673 Eigenvalues --- 0.14489 0.15911 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16040 0.16141 0.16158 0.16845 Eigenvalues --- 0.17199 0.18803 0.20160 0.21870 0.22276 Eigenvalues --- 0.22468 0.22938 0.23327 0.23627 0.24078 Eigenvalues --- 0.24177 0.24478 0.24528 0.24919 0.24989 Eigenvalues --- 0.25000 0.25094 0.25244 0.25656 0.27298 Eigenvalues --- 0.27488 0.28135 0.29178 0.29317 0.29794 Eigenvalues --- 0.30478 0.32212 0.32928 0.34208 0.34413 Eigenvalues --- 0.34452 0.34497 0.34627 0.34863 0.35293 Eigenvalues --- 0.35330 0.35346 0.35390 0.35436 0.35505 Eigenvalues --- 0.35570 0.35765 0.35883 0.35894 0.36042 Eigenvalues --- 0.37079 0.39721 0.41224 0.41572 0.42211 Eigenvalues --- 0.42814 0.43055 0.44667 0.45391 0.46114 Eigenvalues --- 0.46561 0.46947 0.47262 0.47382 0.47611 Eigenvalues --- 0.47778 0.47972 0.48843 0.50383 0.52237 Eigenvalues --- 0.52692 0.53205 0.55241 0.56245 0.60421 Eigenvalues --- 0.62426 0.65350 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.08834374D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72911 0.63549 0.01835 -0.10652 -0.19699 RFO-DIIS coefs: -0.02218 -0.01829 -0.03897 Iteration 1 RMS(Cart)= 0.00197540 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30601 0.00002 -0.00024 0.00016 -0.00008 3.30593 R2 3.23688 -0.00002 0.00002 -0.00002 -0.00000 3.23688 R3 2.55854 -0.00001 -0.00010 0.00005 -0.00005 2.55850 R4 2.53680 -0.00001 0.00013 -0.00010 0.00003 2.53684 R5 2.66224 -0.00000 0.00014 -0.00011 0.00002 2.66226 R6 1.84548 0.00001 0.00006 -0.00003 0.00003 1.84551 R7 2.55270 -0.00005 0.00007 -0.00009 -0.00002 2.55267 R8 2.72981 0.00004 0.00014 -0.00009 0.00005 2.72986 R9 2.53412 0.00003 -0.00014 0.00012 -0.00002 2.53410 R10 2.45147 0.00002 0.00005 -0.00002 0.00003 2.45150 R11 2.59959 0.00002 -0.00012 0.00010 -0.00002 2.59957 R12 2.50122 0.00001 0.00001 0.00000 0.00001 2.50123 R13 2.50153 -0.00000 0.00009 -0.00008 0.00001 2.50154 R14 2.55776 0.00000 -0.00010 0.00007 -0.00003 2.55773 R15 2.19853 0.00005 -0.00004 0.00004 0.00000 2.19853 R16 2.94151 0.00000 -0.00035 0.00030 -0.00006 2.94145 R17 2.92854 0.00006 -0.00010 0.00013 0.00003 2.92857 R18 2.89450 0.00004 -0.00037 0.00042 0.00005 2.89455 R19 2.89073 -0.00000 -0.00007 0.00009 0.00002 2.89075 R20 2.83971 -0.00001 0.00010 -0.00007 0.00003 2.83974 R21 2.06913 -0.00002 0.00015 -0.00016 -0.00001 2.06912 R22 2.06454 -0.00000 0.00000 -0.00001 -0.00000 2.06453 R23 2.05759 -0.00001 0.00007 -0.00008 -0.00001 2.05758 R24 2.63669 0.00001 -0.00007 0.00014 0.00007 2.63675 R25 2.63772 0.00004 -0.00020 0.00018 -0.00002 2.63770 R26 2.06161 0.00001 -0.00005 0.00004 -0.00001 2.06160 R27 2.06589 -0.00001 0.00005 -0.00006 -0.00001 2.06588 R28 2.06567 -0.00001 0.00003 -0.00004 -0.00001 2.06567 R29 2.61875 -0.00001 0.00005 -0.00006 -0.00001 2.61873 R30 2.63042 -0.00001 0.00010 -0.00007 0.00003 2.63045 R31 2.04916 -0.00000 0.00002 -0.00002 -0.00000 2.04915 R32 2.59519 0.00000 0.00004 -0.00003 0.00001 2.59520 R33 2.77365 0.00001 -0.00004 0.00007 0.00003 2.77368 R34 2.62432 0.00002 -0.00005 0.00007 0.00002 2.62433 R35 2.04815 0.00001 -0.00003 0.00004 0.00001 2.04816 R36 2.62264 0.00002 -0.00008 0.00005 -0.00003 2.62261 R37 2.04957 0.00001 -0.00005 0.00005 0.00000 2.04957 R38 2.04240 -0.00001 0.00003 -0.00004 -0.00001 2.04240 R39 2.04311 0.00000 -0.00003 0.00004 0.00000 2.04312 R40 2.65209 0.00004 -0.00006 0.00009 0.00002 2.65211 R41 2.65214 0.00004 -0.00021 0.00024 0.00003 2.65217 R42 2.04316 -0.00001 0.00003 -0.00003 -0.00000 2.04316 R43 2.61871 -0.00001 0.00003 -0.00006 -0.00003 2.61868 R44 2.05108 -0.00002 0.00004 -0.00005 -0.00000 2.05108 R45 2.61984 -0.00002 0.00011 -0.00012 -0.00001 2.61983 R46 2.04994 -0.00001 0.00006 -0.00007 -0.00001 2.04992 R47 2.65170 0.00003 -0.00012 0.00015 0.00003 2.65173 R48 2.05082 -0.00000 -0.00001 0.00001 0.00001 2.05083 R49 2.64999 0.00003 -0.00009 0.00009 0.00000 2.64999 R50 2.05100 0.00000 -0.00002 0.00003 0.00001 2.05101 R51 2.70000 -0.00004 0.00013 -0.00015 -0.00002 2.69998 A1 1.56178 -0.00000 0.00005 -0.00003 0.00002 1.56181 A2 1.86027 -0.00001 0.00005 -0.00017 -0.00012 1.86015 A3 2.09126 0.00003 0.00021 -0.00010 0.00011 2.09137 A4 1.91248 -0.00001 -0.00009 0.00011 0.00002 1.91251 A5 2.26714 -0.00001 -0.00007 0.00004 -0.00003 2.26711 A6 1.95574 -0.00002 0.00001 -0.00001 0.00000 1.95574 A7 1.79089 -0.00001 0.00020 -0.00024 -0.00004 1.79086 A8 1.79060 -0.00007 0.00019 -0.00022 -0.00004 1.79056 A9 1.87914 -0.00001 -0.00013 -0.00005 -0.00018 1.87896 A10 1.90063 0.00001 0.00030 -0.00035 -0.00005 1.90058 A11 1.93603 0.00000 0.00012 -0.00005 0.00006 1.93609 A12 1.92262 -0.00001 0.00013 -0.00002 0.00011 1.92274 A13 1.90918 -0.00001 -0.00009 0.00018 0.00009 1.90926 A14 1.91597 0.00001 -0.00033 0.00029 -0.00004 1.91594 A15 1.94076 0.00001 -0.00016 0.00015 -0.00000 1.94076 A16 1.94589 -0.00001 0.00015 -0.00014 0.00001 1.94590 A17 1.85766 -0.00000 0.00006 0.00003 0.00010 1.85776 A18 1.92571 0.00000 0.00002 -0.00002 -0.00000 1.92571 A19 1.90763 -0.00000 -0.00010 0.00003 -0.00007 1.90757 A20 1.88377 0.00000 0.00002 -0.00006 -0.00003 1.88374 A21 1.91750 0.00007 0.00014 -0.00008 0.00006 1.91756 A22 1.90195 -0.00002 0.00016 -0.00013 0.00003 1.90198 A23 1.88281 -0.00003 -0.00021 0.00009 -0.00012 1.88269 A24 1.89891 -0.00001 0.00007 0.00005 0.00012 1.89903 A25 1.95507 -0.00002 -0.00027 0.00016 -0.00011 1.95496 A26 1.90697 0.00000 0.00012 -0.00009 0.00002 1.90699 A27 2.14268 0.00001 -0.00041 0.00038 -0.00003 2.14265 A28 2.10586 0.00000 0.00025 -0.00023 0.00002 2.10588 A29 2.03460 -0.00001 0.00017 -0.00016 0.00001 2.03461 A30 1.92231 0.00002 -0.00012 0.00017 0.00005 1.92236 A31 1.92865 -0.00001 -0.00000 -0.00003 -0.00003 1.92862 A32 1.92304 -0.00001 0.00010 -0.00012 -0.00002 1.92303 A33 1.89866 -0.00000 0.00000 0.00000 0.00000 1.89866 A34 1.89654 -0.00000 -0.00002 0.00001 -0.00001 1.89653 A35 1.89397 0.00001 0.00004 -0.00004 -0.00000 1.89397 A36 1.98364 0.00001 -0.00000 -0.00000 -0.00000 1.98364 A37 2.12129 -0.00002 0.00011 -0.00004 0.00007 2.12136 A38 2.17819 0.00001 -0.00011 0.00005 -0.00007 2.17812 A39 2.08185 0.00001 -0.00018 0.00022 0.00004 2.08189 A40 2.04589 -0.00002 0.00028 -0.00029 -0.00001 2.04588 A41 2.15542 0.00001 -0.00010 0.00007 -0.00003 2.15539 A42 2.13206 0.00001 -0.00009 0.00010 0.00001 2.13207 A43 2.05739 0.00001 0.00009 -0.00005 0.00004 2.05743 A44 2.09372 -0.00001 -0.00000 -0.00005 -0.00005 2.09367 A45 2.00211 0.00000 0.00001 -0.00001 -0.00000 2.00211 A46 2.07438 0.00002 -0.00011 0.00014 0.00003 2.07441 A47 2.20659 -0.00002 0.00011 -0.00014 -0.00003 2.20657 A48 2.04864 -0.00000 -0.00002 0.00003 0.00001 2.04865 A49 2.11144 0.00000 -0.00003 0.00003 0.00001 2.11145 A50 2.12310 -0.00000 0.00005 -0.00006 -0.00001 2.12309 A51 2.06651 -0.00000 -0.00002 -0.00001 -0.00002 2.06649 A52 2.12244 0.00000 -0.00005 0.00004 -0.00001 2.12243 A53 2.09423 0.00000 0.00007 -0.00003 0.00003 2.09427 A54 1.92685 0.00004 -0.00004 0.00005 0.00001 1.92686 A55 2.14135 -0.00003 0.00016 -0.00011 0.00006 2.14141 A56 2.21495 -0.00001 -0.00012 0.00005 -0.00007 2.21488 A57 1.92149 0.00001 -0.00007 0.00005 -0.00002 1.92147 A58 2.10942 -0.00002 -0.00002 -0.00001 -0.00003 2.10939 A59 2.25221 0.00000 0.00009 -0.00003 0.00005 2.25226 A60 2.06879 0.00000 -0.00006 0.00003 -0.00003 2.06876 A61 2.08527 -0.00000 0.00001 -0.00000 0.00000 2.08527 A62 2.12913 0.00000 0.00006 -0.00003 0.00003 2.12916 A63 2.12480 -0.00002 0.00018 -0.00020 -0.00002 2.12477 A64 2.08240 0.00001 -0.00008 0.00011 0.00003 2.08243 A65 2.07599 0.00001 -0.00010 0.00010 -0.00001 2.07598 A66 2.00372 0.00005 -0.00025 0.00029 0.00005 2.00377 A67 2.12251 -0.00003 0.00016 -0.00020 -0.00004 2.12246 A68 2.15693 -0.00002 0.00009 -0.00009 -0.00000 2.15693 A69 2.10801 0.00000 0.00006 -0.00005 0.00001 2.10802 A70 2.09935 0.00001 -0.00003 0.00006 0.00003 2.09938 A71 2.07575 -0.00001 -0.00003 -0.00001 -0.00004 2.07571 A72 2.10822 -0.00000 0.00002 -0.00001 0.00000 2.10823 A73 2.07340 0.00001 -0.00005 0.00007 0.00002 2.07342 A74 2.10155 -0.00001 0.00003 -0.00006 -0.00002 2.10153 A75 2.08953 -0.00002 0.00010 -0.00011 -0.00001 2.08952 A76 2.10167 0.00000 0.00003 -0.00005 -0.00002 2.10165 A77 2.09197 0.00002 -0.00013 0.00015 0.00002 2.09200 A78 2.08919 -0.00002 0.00013 -0.00014 -0.00001 2.08918 A79 2.10241 -0.00000 -0.00002 -0.00000 -0.00002 2.10239 A80 2.09158 0.00002 -0.00011 0.00014 0.00003 2.09161 A81 2.09541 0.00003 -0.00020 0.00021 0.00001 2.09542 A82 2.09329 -0.00006 0.00010 -0.00013 -0.00003 2.09326 A83 2.09449 0.00002 0.00010 -0.00008 0.00002 2.09451 A84 3.13928 0.00019 0.00117 0.00129 0.00246 3.14174 A85 3.14102 0.00001 0.00014 -0.00005 0.00009 3.14111 D1 0.00521 -0.00000 0.00007 -0.00013 -0.00006 0.00514 D2 -3.12527 -0.00000 0.00027 -0.00034 -0.00007 -3.12534 D3 -0.00442 -0.00000 0.00017 -0.00017 0.00001 -0.00441 D4 3.12531 0.00000 -0.00009 0.00021 0.00011 3.12542 D5 -2.85074 -0.00001 -0.00118 0.00045 -0.00073 -2.85147 D6 -0.76635 -0.00002 -0.00092 0.00019 -0.00073 -0.76707 D7 1.34406 0.00001 -0.00105 0.00030 -0.00076 1.34330 D8 3.00389 0.00000 -0.00008 0.00046 0.00038 3.00427 D9 0.01397 -0.00001 -0.00033 0.00013 -0.00020 0.01377 D10 -1.01332 -0.00001 0.00073 -0.00006 0.00066 -1.01266 D11 1.06561 0.00001 0.00099 -0.00013 0.00086 1.06647 D12 3.13413 -0.00002 0.00110 -0.00027 0.00083 3.13497 D13 1.94163 0.00001 0.00104 0.00035 0.00138 1.94302 D14 -2.26262 0.00003 0.00130 0.00028 0.00158 -2.26104 D15 -0.19410 0.00000 0.00141 0.00014 0.00156 -0.19254 D16 -0.02136 0.00002 0.00041 -0.00019 0.00022 -0.02113 D17 3.12879 0.00001 0.00013 0.00005 0.00018 3.12897 D18 -2.99124 -0.00001 0.00010 -0.00055 -0.00045 -2.99169 D19 0.15890 -0.00002 -0.00018 -0.00031 -0.00049 0.15841 D20 -0.00441 0.00001 -0.00030 0.00040 0.00010 -0.00431 D21 3.12565 0.00001 -0.00050 0.00061 0.00011 3.12576 D22 0.00089 -0.00001 0.00045 -0.00054 -0.00009 0.00080 D23 -3.12702 -0.00000 0.00007 -0.00023 -0.00016 -3.12718 D24 -0.00247 0.00001 0.00016 -0.00004 0.00012 -0.00235 D25 3.13187 0.00001 0.00003 0.00010 0.00013 3.13200 D26 0.01832 -0.00001 -0.00029 0.00015 -0.00014 0.01818 D27 -3.13228 -0.00000 0.00001 -0.00010 -0.00009 -3.13237 D28 -0.00977 0.00000 0.00008 -0.00007 0.00001 -0.00976 D29 3.13923 0.00000 0.00021 -0.00021 0.00000 3.13923 D30 -0.93262 0.00000 -0.00082 -0.00007 -0.00090 -0.93352 D31 1.22447 0.00000 -0.00080 -0.00009 -0.00090 1.22357 D32 -3.00863 0.00000 -0.00066 -0.00022 -0.00088 -3.00951 D33 -3.00295 -0.00000 -0.00119 0.00039 -0.00080 -3.00375 D34 -0.84586 -0.00000 -0.00117 0.00037 -0.00080 -0.84666 D35 1.20422 -0.00000 -0.00102 0.00025 -0.00078 1.20344 D36 1.17274 -0.00000 -0.00081 -0.00007 -0.00088 1.17186 D37 -2.95335 -0.00000 -0.00079 -0.00009 -0.00088 -2.95423 D38 -0.90327 -0.00000 -0.00065 -0.00021 -0.00086 -0.90413 D39 1.23797 0.00002 0.00007 0.00004 0.00012 1.23808 D40 -0.84283 0.00000 -0.00024 0.00022 -0.00002 -0.84286 D41 -2.95293 0.00002 -0.00027 0.00021 -0.00006 -2.95299 D42 -2.98810 0.00001 0.00018 -0.00024 -0.00006 -2.98816 D43 1.21429 -0.00000 -0.00014 -0.00007 -0.00021 1.21408 D44 -0.89581 0.00001 -0.00017 -0.00008 -0.00025 -0.89605 D45 -0.88469 -0.00000 -0.00006 0.00015 0.00009 -0.88460 D46 -2.96549 -0.00002 -0.00038 0.00033 -0.00005 -2.96554 D47 1.20760 -0.00000 -0.00040 0.00031 -0.00009 1.20751 D48 -3.05399 -0.00002 -0.00033 0.00013 -0.00020 -3.05419 D49 0.07711 -0.00002 -0.00016 -0.00010 -0.00026 0.07685 D50 1.15886 -0.00001 -0.00019 0.00012 -0.00007 1.15880 D51 -1.99322 -0.00000 -0.00002 -0.00011 -0.00013 -1.99335 D52 -0.95267 0.00001 -0.00009 -0.00015 -0.00024 -0.95291 D53 2.17843 0.00001 0.00008 -0.00038 -0.00030 2.17813 D54 1.11585 -0.00000 -0.00028 0.00020 -0.00007 1.11578 D55 -0.98240 -0.00000 -0.00020 0.00011 -0.00009 -0.98249 D56 -3.07529 0.00000 -0.00032 0.00025 -0.00006 -3.07535 D57 -1.05270 0.00000 -0.00038 0.00030 -0.00008 -1.05278 D58 3.13223 -0.00000 -0.00030 0.00020 -0.00010 3.13213 D59 1.03934 0.00001 -0.00041 0.00035 -0.00007 1.03927 D60 -3.12152 -0.00000 -0.00035 0.00036 0.00000 -3.12151 D61 1.06342 -0.00000 -0.00028 0.00027 -0.00002 1.06340 D62 -1.02947 0.00000 -0.00039 0.00041 0.00001 -1.02946 D63 1.88198 -0.00001 -0.00115 0.00010 -0.00105 1.88093 D64 -1.24721 -0.00001 -0.00093 -0.00013 -0.00106 -1.24827 D65 -2.23560 -0.00000 -0.00122 0.00018 -0.00105 -2.23665 D66 0.91839 -0.00000 -0.00100 -0.00005 -0.00105 0.91734 D67 -0.15226 -0.00000 -0.00132 0.00017 -0.00115 -0.15340 D68 3.00173 -0.00000 -0.00110 -0.00006 -0.00116 3.00058 D69 -0.00632 -0.00000 -0.00026 0.00014 -0.00012 -0.00644 D70 3.12702 -0.00000 0.00002 -0.00014 -0.00012 3.12691 D71 -3.13782 -0.00000 -0.00042 0.00036 -0.00006 -3.13788 D72 -0.00447 -0.00000 -0.00014 0.00008 -0.00006 -0.00453 D73 -3.12934 0.00000 -0.00003 0.00014 0.00011 -3.12922 D74 0.01895 0.00000 0.00004 0.00009 0.00013 0.01907 D75 0.00239 0.00000 0.00013 -0.00008 0.00005 0.00244 D76 -3.13251 0.00000 0.00019 -0.00013 0.00007 -3.13244 D77 3.13651 0.00000 0.00032 -0.00030 0.00002 3.13653 D78 -0.00262 0.00000 0.00024 -0.00024 -0.00000 -0.00262 D79 0.00301 -0.00000 0.00004 -0.00003 0.00002 0.00303 D80 -3.13612 -0.00000 -0.00004 0.00003 -0.00000 -3.13612 D81 0.00097 -0.00000 -0.00003 0.00002 -0.00001 0.00096 D82 -3.14095 -0.00000 -0.00008 0.00007 -0.00001 -3.14095 D83 3.13574 -0.00000 -0.00009 0.00007 -0.00002 3.13571 D84 -0.00618 0.00000 -0.00015 0.00012 -0.00002 -0.00620 D85 0.00303 0.00000 -0.00038 0.00043 0.00004 0.00308 D86 -3.12544 -0.00000 -0.00009 0.00002 -0.00007 -3.12551 D87 3.12973 0.00000 0.00003 0.00010 0.00012 3.12985 D88 0.00125 -0.00000 0.00032 -0.00032 0.00001 0.00126 D89 -2.96004 -0.00001 -0.00045 -0.00056 -0.00101 -2.96105 D90 0.18390 -0.00001 -0.00044 -0.00057 -0.00100 0.18290 D91 0.19700 -0.00001 -0.00088 -0.00021 -0.00109 0.19591 D92 -2.94224 -0.00001 -0.00086 -0.00022 -0.00108 -2.94332 D93 -3.14087 -0.00000 0.00010 -0.00010 -0.00001 -3.14088 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00176 -0.00000 0.00018 -0.00016 0.00001 -0.00175 D96 3.13978 0.00000 0.00015 -0.00010 0.00005 3.13984 D97 3.13896 0.00000 -0.00010 0.00010 0.00000 3.13896 D98 -0.00258 -0.00000 -0.00008 0.00004 -0.00004 -0.00262 D99 -0.00231 0.00000 -0.00005 0.00005 0.00000 -0.00231 D100 3.13933 -0.00000 -0.00002 -0.00001 -0.00004 3.13930 D101 -3.13088 -0.00000 -0.00004 -0.00003 -0.00007 -3.13095 D102 0.02397 -0.00000 -0.00001 -0.00011 -0.00013 0.02385 D103 0.00837 -0.00000 -0.00005 -0.00002 -0.00007 0.00829 D104 -3.11996 -0.00000 -0.00003 -0.00011 -0.00013 -3.12009 D105 3.13264 0.00000 0.00002 0.00004 0.00006 3.13270 D106 -0.00539 0.00000 -0.00000 0.00006 0.00006 -0.00534 D107 -0.00666 0.00000 0.00003 0.00003 0.00006 -0.00660 D108 3.13849 0.00000 0.00001 0.00005 0.00006 3.13855 D109 -0.00443 0.00000 0.00003 0.00001 0.00004 -0.00439 D110 -3.13950 -0.00000 0.00001 -0.00002 -0.00001 -3.13951 D111 3.12407 0.00000 0.00000 0.00009 0.00010 3.12417 D112 -0.01100 0.00000 -0.00001 0.00006 0.00005 -0.01095 D113 0.00106 -0.00000 0.00001 -0.00003 -0.00002 0.00104 D114 -3.13825 -0.00000 -0.00002 0.00001 -0.00001 -3.13826 D115 3.13904 -0.00000 0.00003 -0.00005 -0.00002 3.13902 D116 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D117 -0.00131 -0.00000 0.00001 -0.00000 0.00001 -0.00130 D118 -3.14006 -0.00000 0.00004 -0.00004 -0.00000 -3.14007 D119 3.13380 0.00000 0.00003 0.00003 0.00005 3.13385 D120 -0.00495 0.00000 0.00006 -0.00002 0.00004 -0.00491 D121 0.00299 0.00000 -0.00003 0.00001 -0.00002 0.00297 D122 -3.14145 0.00000 -0.00006 0.00005 -0.00001 -3.14145 D123 -3.14087 0.00000 -0.00000 -0.00003 -0.00003 -3.14090 D124 -0.00212 0.00000 -0.00003 0.00002 -0.00002 -0.00214 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009347 0.000006 NO RMS Displacement 0.001975 0.000004 NO Predicted change in Energy=-4.326544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759966 -1.638837 2.627613 2 9 0 -3.562446 -1.005783 1.755443 3 9 0 -6.954307 -0.902955 -1.476239 4 8 0 -0.769083 0.270218 -1.206527 5 7 0 -2.132724 1.985950 0.760913 6 7 0 1.554776 -1.071162 0.258955 7 7 0 -1.850324 2.694971 -0.353648 8 7 0 -3.721519 3.484629 0.627282 9 7 0 8.607750 0.940359 -1.743134 10 6 0 -1.496520 -0.218240 -0.103358 11 6 0 -0.874142 -1.585366 0.304633 12 6 0 -1.376409 0.793238 1.064615 13 6 0 -2.971206 -0.418664 -0.465749 14 6 0 -0.803145 -2.539093 -0.889268 15 6 0 0.487951 -1.410051 0.914679 16 6 0 -3.934219 -0.796794 0.470474 17 6 0 -3.417228 -0.213766 -1.772414 18 6 0 2.654099 -0.967067 1.079336 19 6 0 -5.274806 -0.965976 0.162948 20 6 0 -4.752221 -0.372782 -2.133104 21 6 0 -3.255330 2.458631 1.321782 22 6 0 2.410116 -1.237962 2.403384 23 6 0 -5.660837 -0.746423 -1.152867 24 6 0 3.940623 -0.572702 0.493099 25 6 0 -2.831825 3.582312 -0.388027 26 6 0 5.138606 -0.652726 1.219778 27 6 0 3.977733 -0.099939 -0.827825 28 6 0 6.340586 -0.263218 0.650721 29 6 0 5.174494 0.290732 -1.408448 30 6 0 6.363608 0.212258 -0.669301 31 6 0 7.600624 0.613322 -1.261184 32 1 0 -1.533454 -2.010393 1.068530 33 1 0 -0.325037 1.061889 1.191147 34 1 0 -1.757735 0.384699 1.999083 35 1 0 -0.132961 -2.138178 -1.651041 36 1 0 -1.794447 -2.676121 -1.329339 37 1 0 -0.426863 -3.514704 -0.570724 38 1 0 -0.981229 1.220546 -1.281494 39 1 0 -2.684911 0.072283 -2.519231 40 1 0 -5.989508 -1.256089 0.924357 41 1 0 -5.088932 -0.211770 -3.151450 42 1 0 -3.681276 2.036366 2.220877 43 1 0 3.093520 -1.213126 3.240803 44 1 0 -2.897171 4.324948 -1.171095 45 1 0 5.137945 -1.033901 2.236028 46 1 0 3.050776 -0.041769 -1.388270 47 1 0 7.263761 -0.329406 1.217415 48 1 0 5.196479 0.658429 -2.429378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454736 0.000000 3 F 8.768872 4.686050 0.000000 4 O 4.547869 4.266652 6.301275 0.000000 5 N 4.999131 3.461743 6.049652 2.945179 0.000000 6 N 2.562132 5.331952 8.685833 3.057329 4.816177 7 N 5.872259 4.590774 6.344755 2.788532 1.350817 8 N 7.094712 4.632694 5.841799 4.734150 2.188187 9 N 9.345769 12.811759 15.673119 9.416052 11.077965 10 C 3.816808 2.888496 5.669310 1.408808 2.451566 11 C 2.840670 3.109299 6.372251 2.395377 3.813990 12 C 3.594725 2.914185 6.359713 2.408419 1.444579 13 C 4.997935 2.372334 4.137719 2.423356 2.826645 14 C 3.952496 4.118164 6.392048 2.827373 4.996688 15 C 1.749422 4.156444 7.833316 2.983781 4.292366 16 C 5.234277 1.353897 3.594703 3.737504 3.327672 17 C 6.232175 3.618585 3.615747 2.750843 3.592554 18 C 2.536962 6.253322 9.942662 4.298164 5.633416 19 C 6.553304 2.338761 2.347686 4.868797 4.352483 20 C 7.392667 4.115466 2.358333 4.139732 4.560780 21 C 5.883625 3.504932 5.728143 4.166885 1.340986 22 C 1.712885 6.012090 10.141800 5.041167 5.807643 23 C 7.504341 3.595662 1.342437 4.996568 4.855512 24 C 3.976101 7.620834 11.076410 5.077457 6.595754 25 C 7.018222 5.116531 6.188431 3.986830 2.087384 26 C 4.703925 8.724671 12.392323 6.452873 7.748898 27 C 4.966114 8.021728 10.980654 4.776264 6.649264 28 C 6.078138 9.992090 13.479147 7.367586 8.767434 29 C 6.284989 9.382179 12.187588 5.947042 7.808671 30 C 6.759956 10.290265 13.388865 7.153129 8.796543 31 C 8.184715 11.676286 14.635277 8.376914 10.035489 32 H 2.797958 2.365987 6.089984 3.310790 4.052717 33 H 3.245703 3.882591 7.410990 2.563739 2.075264 34 H 3.290679 2.291240 6.382811 3.356557 2.058564 35 H 4.399266 4.964657 6.934485 2.530338 5.179286 36 H 4.822701 3.928324 5.458008 3.122077 5.120400 37 H 3.893174 4.640864 7.088632 3.853179 5.911042 38 H 5.146741 4.565327 6.342306 0.976601 2.466416 39 H 6.425349 4.495013 4.501851 2.330830 3.837496 40 H 6.971583 2.577594 2.611207 5.841499 5.041063 41 H 8.345280 5.199830 2.600710 4.761947 5.373614 42 H 5.779030 3.079841 5.746390 4.831899 2.128861 43 H 2.450043 6.822841 11.104302 6.074435 6.610414 44 H 7.960627 6.117509 6.624533 4.579395 3.128570 45 H 4.436890 8.713699 12.649926 6.960236 8.009875 46 H 4.891396 7.385591 10.042463 3.836885 5.966515 47 H 6.782523 10.860649 14.482340 8.411993 9.688302 48 H 7.108673 9.848913 12.287717 6.101967 8.102931 6 7 8 9 10 6 N 0.000000 7 N 5.114073 0.000000 8 N 6.980701 2.255472 0.000000 9 N 7.602566 10.694889 12.810271 0.000000 10 C 3.188912 2.945271 4.381289 10.301820 0.000000 11 C 2.483171 4.439318 5.823788 10.023917 1.556548 12 C 3.566080 2.419226 3.596440 10.372489 1.549734 13 C 4.629845 3.311142 4.122303 11.728209 1.531730 14 C 3.005500 5.364597 6.863094 10.069787 2.546524 15 C 1.297280 4.891563 6.462207 8.861124 2.528821 16 C 5.499917 4.149002 4.289570 12.853745 2.570288 17 C 5.438972 3.595668 4.419192 12.080271 2.544580 18 C 1.375635 5.979447 7.789124 6.859342 4.380313 19 C 6.831067 5.039492 4.736686 14.141875 3.860761 20 C 6.781438 4.582421 4.854040 13.430013 3.839706 21 C 6.060211 2.199310 1.323758 12.346316 3.505720 22 C 2.314736 6.420322 7.940677 7.768485 4.752409 23 C 7.359604 5.196340 4.983140 14.380063 4.326890 24 C 2.448581 6.702965 8.671122 5.391861 5.481235 25 C 6.427727 1.323593 1.353495 11.818634 4.038350 26 C 3.733913 7.907458 9.796457 4.832362 6.779703 27 C 2.827558 6.480942 8.616550 4.832915 5.523251 28 C 4.869315 8.766450 10.737451 3.509867 7.873430 29 C 4.211573 7.499403 9.668724 3.510167 6.816506 30 C 5.062972 8.586745 10.681728 2.592184 7.892227 31 C 6.457598 9.719943 11.832228 1.163414 9.208153 32 H 3.327873 4.925794 5.931070 10.929612 2.141610 33 H 2.992087 2.716587 4.209952 9.403162 2.164912 34 H 4.015011 3.298678 3.917633 11.034320 2.202732 35 H 2.763162 5.290736 7.048720 9.267464 2.817939 36 H 4.039291 5.459279 6.745133 11.020702 2.762783 37 H 3.253639 6.374435 7.828195 10.141320 3.497038 38 H 3.749164 1.946831 4.034685 9.604173 1.929673 39 H 5.196223 3.502110 4.755965 11.352536 2.707974 40 H 7.575829 5.863191 5.263690 15.000661 4.724433 41 H 7.517199 5.173531 5.460037 13.817014 4.711299 42 H 6.397040 3.227123 2.153748 12.958965 3.906210 43 H 3.358467 7.254991 8.680101 7.738465 5.765560 44 H 7.140230 2.102602 2.149383 12.006077 4.872623 45 H 4.092591 8.333475 10.074486 5.636574 7.081960 46 H 2.451737 5.707974 7.896955 5.654243 4.728641 47 H 5.836210 9.730449 11.643517 3.490481 8.859984 48 H 4.845680 7.623227 9.841812 3.491015 7.139689 11 12 13 14 15 11 C 0.000000 12 C 2.547077 0.000000 13 C 2.520389 2.520734 0.000000 14 C 1.529717 3.905217 3.062038 0.000000 15 C 1.502727 2.890122 3.854115 2.489154 0.000000 16 C 3.164399 3.069788 1.395310 3.832510 4.486534 17 C 3.558468 3.636995 1.395812 3.608396 4.888966 18 C 3.664825 4.398168 5.859359 4.277757 2.217102 19 C 4.446298 4.370965 2.449772 4.855678 5.828522 20 C 4.738398 4.793863 2.440121 4.672819 6.150147 21 C 4.801933 2.523888 3.399238 5.989925 5.398573 22 C 3.913029 4.500650 6.153194 4.781165 2.437329 23 C 5.073517 5.064001 2.795294 5.184624 6.520946 24 C 4.923716 5.519353 6.979721 5.317985 3.577685 25 C 5.569308 3.465160 4.004157 6.468259 6.135278 26 C 6.153085 6.675351 8.286425 6.581099 4.721781 27 C 5.199005 5.748559 6.965662 5.367499 4.114765 28 C 7.343035 7.799963 9.379773 7.654023 5.969777 29 C 6.560518 7.020177 8.230696 6.633975 5.500297 30 C 7.520973 7.953105 9.358325 7.679887 6.297954 31 C 8.894249 9.275173 10.651821 8.983282 7.708341 32 H 1.094934 2.808029 2.637185 2.155423 2.114275 33 H 2.845238 1.092504 3.455365 4.186142 2.616844 34 H 2.744641 1.088827 2.862395 4.219286 3.072485 35 H 2.163241 4.184991 3.523816 1.090952 2.738360 36 H 2.169463 4.235826 2.688245 1.093215 3.442076 37 H 2.165330 4.704715 4.008761 1.093103 2.733656 38 H 3.224966 2.417227 2.704156 3.784236 3.728499 39 H 3.741776 3.882771 2.130677 3.607923 4.904702 40 H 5.163279 5.049762 3.426926 5.642136 6.479296 41 H 5.621008 5.706845 3.426450 5.376047 7.005063 42 H 4.966783 2.862642 3.708009 6.236302 5.564746 43 H 4.949950 5.361115 7.151965 5.830924 3.498374 44 H 6.418896 4.447932 4.796337 7.181883 6.978519 45 H 6.338738 6.866401 8.569507 6.879653 4.848701 46 H 4.544622 5.129703 6.103881 4.619343 3.707269 47 H 8.284689 8.714139 10.372828 8.625299 6.868117 48 H 7.025800 7.445067 8.469182 6.970765 6.134457 16 17 18 19 20 16 C 0.000000 17 C 2.374394 0.000000 18 C 6.618583 6.749885 0.000000 19 C 1.385774 2.786045 7.981685 0.000000 20 C 2.761799 1.391974 8.094845 2.428339 0.000000 21 C 3.432697 4.091695 6.834876 4.141149 4.711032 22 C 6.646906 7.241837 1.373322 8.009467 8.522167 23 C 2.370439 2.387749 8.612176 1.388737 1.387824 24 C 7.878063 7.707098 1.467768 9.229724 9.083086 25 C 4.596614 4.082821 7.276356 5.192172 4.730326 26 C 9.104854 9.074590 2.508249 10.471589 10.447423 27 C 8.047992 7.455914 2.478141 9.345648 8.831212 28 C 10.290229 10.054301 3.777473 11.646851 11.437310 29 C 9.363852 8.614214 3.758127 10.641263 9.975223 30 C 10.409732 9.852061 4.267200 11.727470 11.227050 31 C 11.749028 11.060672 5.695943 13.049867 12.422778 32 H 2.755751 3.853237 4.315582 3.988559 4.826250 33 H 4.123138 4.468962 3.606164 5.446984 5.719168 34 H 2.910267 4.163684 4.705049 4.191122 5.159040 35 H 4.555184 3.808478 4.073593 5.577023 4.968559 36 H 3.368950 2.982101 5.339676 4.155047 3.834037 37 H 4.557705 4.613299 4.324983 5.526015 5.569688 38 H 3.982361 2.869206 4.855386 5.030119 4.181426 39 H 3.354758 1.084365 6.521883 3.870352 2.149639 40 H 2.154338 3.869837 8.649826 1.083839 3.414553 41 H 3.846291 2.167105 8.855764 3.404205 1.084587 42 H 3.339863 4.591207 7.103570 3.973470 5.089996 43 H 7.565525 8.277735 2.219363 8.919818 9.546764 44 H 5.477450 4.607816 7.992901 5.952033 5.141531 45 H 9.245408 9.483207 2.740784 10.617329 10.832441 46 H 7.267403 6.481683 2.665072 8.519140 7.845452 47 H 11.232592 11.092157 4.655605 12.598920 12.474441 48 H 9.690019 8.682641 4.627851 10.909017 10.006388 21 22 23 24 25 21 C 0.000000 22 C 6.850689 0.000000 23 C 4.709854 8.833392 0.000000 24 C 7.852225 2.536575 9.743070 0.000000 25 C 2.089369 7.648853 5.227450 7.994159 0.000000 26 C 8.952603 3.031185 11.057404 1.403435 9.167789 27 C 7.967703 3.767390 9.665693 1.403468 7.753868 28 C 9.997019 4.412545 12.145805 2.424964 10.000011 29 C 9.122274 4.950632 10.887857 2.425662 8.716473 30 C 10.076437 5.212929 12.072290 2.799677 9.797570 31 C 11.310553 6.617981 13.331428 4.228447 10.881787 32 H 4.795953 4.234410 4.854638 5.688902 5.923316 33 H 3.248779 3.773579 6.102061 4.621149 3.889769 34 H 2.646265 4.490821 5.142804 5.971255 4.132395 35 H 6.302184 4.869906 5.722113 4.862318 6.450044 36 H 5.960562 5.803436 4.324795 6.374691 6.413283 37 H 6.874776 4.698651 5.949517 5.372340 7.495656 38 H 3.671707 5.578871 5.077819 5.530781 3.130643 39 H 4.557787 7.204733 3.375406 7.306699 4.109004 40 H 4.629560 8.528864 2.163941 9.962957 5.924815 41 H 5.522948 9.388556 2.146454 9.744018 5.208272 42 H 1.080791 6.918063 4.800491 8.239284 3.149268 43 H 7.581051 1.081170 9.806167 2.945777 8.442413 44 H 3.134622 8.478807 5.775551 8.573911 1.081192 45 H 9.136777 2.740566 11.321703 2.164275 9.576655 46 H 7.305022 4.027153 8.743234 2.147852 6.981363 47 H 10.882799 5.078372 13.146762 3.409849 10.945311 48 H 9.420457 5.892003 11.021996 3.410825 8.784638 26 27 28 29 30 26 C 0.000000 27 C 2.417825 0.000000 28 C 1.385748 2.792102 0.000000 29 C 2.792664 1.386357 2.430393 0.000000 30 C 2.411938 2.411430 1.403234 1.402315 0.000000 31 C 3.717469 3.717778 2.451815 2.451908 1.428770 32 H 6.810472 6.133448 8.076367 7.511802 8.385930 33 H 5.726441 4.892844 6.817515 6.131674 6.994363 34 H 7.017342 6.412634 8.235332 7.725018 8.550218 35 H 6.183655 4.661535 7.121825 5.841878 6.978092 36 H 7.658939 6.340844 8.713295 7.574604 8.679415 37 H 6.509322 5.579175 7.606738 6.823367 7.746642 38 H 6.871527 5.151776 7.716475 6.226845 7.438955 39 H 8.701336 6.876143 9.571874 7.940517 9.236749 40 H 11.148374 10.185908 12.373031 11.509543 12.541741 41 H 11.131245 9.360351 12.045458 10.422499 11.726105 42 H 9.274899 8.515798 10.401500 9.728510 10.610382 43 H 2.929328 4.309843 4.260785 5.311080 5.292835 44 H 9.750243 8.183017 10.474085 9.026795 10.145347 45 H 1.085384 3.406695 2.133892 3.877910 3.390589 46 H 3.396207 1.084773 3.876774 2.149685 3.399457 47 H 2.149610 3.877323 1.085253 3.412442 2.159484 48 H 3.877991 2.150683 3.412540 1.085349 2.158502 31 32 33 34 35 31 C 0.000000 32 H 9.784826 0.000000 33 H 8.308504 3.303668 0.000000 34 H 9.912643 2.579283 1.778755 0.000000 35 H 8.217729 3.061662 4.284314 4.725273 0.000000 36 H 9.954518 2.502216 4.741807 4.521986 1.775785 37 H 9.053059 2.484884 4.905075 4.855973 1.774341 38 H 8.603332 4.033179 2.563144 3.473296 3.483841 39 H 10.376301 4.305278 4.507242 4.623032 3.486021 40 H 13.891111 4.521744 6.126208 4.664239 6.458320 41 H 12.856077 5.803852 6.570772 6.162844 5.524847 42 H 11.892479 4.724119 3.643390 2.545036 6.708883 43 H 6.627049 5.173326 4.589479 5.256386 5.932625 44 H 11.134989 6.856544 4.779499 5.184005 7.045794 45 H 4.583515 6.842818 5.943761 7.044074 6.641625 46 H 4.598523 5.561161 4.389483 5.897272 3.821015 47 H 2.673138 8.957615 7.715326 9.083410 8.137025 48 H 2.673317 8.040520 6.614992 8.249078 6.068751 36 37 38 39 40 36 H 0.000000 37 H 1.774543 0.000000 38 H 3.980908 4.820281 0.000000 39 H 3.124500 4.664969 2.398549 0.000000 40 H 4.969323 6.187053 6.006859 4.954113 0.000000 41 H 4.499639 6.269323 4.735134 2.501940 4.302772 42 H 6.194489 7.014173 4.496934 5.226757 4.224826 43 H 6.849728 5.676099 6.555723 8.259572 9.373855 44 H 7.089148 8.241542 3.649704 4.466283 6.715761 45 H 7.966605 6.708155 7.409438 9.221345 11.206697 46 H 5.515385 4.982332 4.226334 5.847237 9.410077 47 H 9.697637 8.514062 8.753670 10.634846 13.288858 48 H 7.823194 7.245109 6.308541 7.903667 11.833817 41 42 43 44 45 41 H 0.000000 42 H 5.991453 0.000000 43 H 10.431498 7.582699 0.000000 44 H 5.413634 4.166282 9.274885 0.000000 45 H 11.588350 9.338385 2.285031 10.241526 0.000000 46 H 8.330219 7.916130 4.775167 7.381968 4.298388 47 H 13.103047 11.242671 4.718682 11.428584 2.460279 48 H 10.347382 10.116230 6.330569 8.974063 4.963206 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485603 4.306805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865653 0.0628816 0.0602267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.7458166626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.6915263184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000019 -0.000050 -0.000211 Rot= 1.000000 0.000018 -0.000006 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3655 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1537 433. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097934 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015086 -0.000006517 0.000043989 2 9 0.000002865 -0.000005244 0.000000896 3 9 0.000017384 0.000000648 0.000002504 4 8 -0.000006354 -0.000030679 -0.000001795 5 7 -0.000003775 -0.000032881 -0.000050857 6 7 -0.000014987 0.000004715 -0.000026770 7 7 0.000002641 -0.000000632 0.000031048 8 7 -0.000059286 0.000031747 0.000015994 9 7 0.000051725 0.000010588 -0.000013728 10 6 0.000045509 0.000044938 -0.000050206 11 6 -0.000017237 -0.000048641 0.000051066 12 6 0.000012466 -0.000008926 0.000025182 13 6 -0.000006863 -0.000022992 0.000068612 14 6 0.000000357 0.000011314 0.000000329 15 6 -0.000007032 0.000026052 -0.000054794 16 6 -0.000000531 0.000007033 -0.000031347 17 6 -0.000028686 -0.000003963 -0.000033920 18 6 0.000023822 -0.000014591 0.000013461 19 6 0.000019597 -0.000003822 0.000022186 20 6 0.000036980 0.000017237 -0.000007419 21 6 0.000007270 0.000049923 0.000004293 22 6 -0.000021035 0.000000568 -0.000015058 23 6 -0.000044088 -0.000004309 0.000006496 24 6 -0.000020188 0.000006969 0.000010344 25 6 0.000015764 -0.000020910 0.000024841 26 6 0.000003441 -0.000013278 0.000033106 27 6 0.000012018 0.000000467 -0.000030270 28 6 0.000040633 -0.000001730 0.000016889 29 6 -0.000019611 0.000012451 -0.000040796 30 6 0.000015932 -0.000001436 0.000007360 31 6 -0.000088879 -0.000014330 0.000011008 32 1 -0.000000877 0.000010347 -0.000019581 33 1 -0.000003027 -0.000002904 0.000011849 34 1 0.000012630 0.000006904 0.000004405 35 1 0.000004662 -0.000002208 -0.000016370 36 1 0.000007970 0.000002905 0.000005516 37 1 -0.000002455 0.000006821 0.000004240 38 1 -0.000001612 0.000003644 -0.000001221 39 1 -0.000008159 0.000000985 -0.000001638 40 1 -0.000004540 -0.000000993 0.000002645 41 1 -0.000003477 0.000001531 -0.000004046 42 1 0.000011101 -0.000010171 -0.000012399 43 1 -0.000003612 -0.000008686 0.000004562 44 1 0.000002039 -0.000006641 0.000007066 45 1 0.000006786 0.000009608 -0.000018784 46 1 0.000009520 0.000003562 0.000001499 47 1 -0.000006360 -0.000003618 -0.000000173 48 1 -0.000005526 -0.000000856 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088879 RMS 0.000022092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052593 RMS 0.000012686 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.04D-07 DEPred=-4.33D-07 R= 7.04D-01 Trust test= 7.04D-01 RLast= 6.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00237 0.00374 0.00548 0.00657 0.00898 Eigenvalues --- 0.01003 0.01188 0.01322 0.01512 0.01675 Eigenvalues --- 0.01698 0.01711 0.01796 0.01873 0.01988 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02181 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02399 0.02437 0.02501 0.02548 Eigenvalues --- 0.02588 0.02731 0.03977 0.04878 0.05116 Eigenvalues --- 0.05470 0.05645 0.05685 0.05910 0.06275 Eigenvalues --- 0.06443 0.07497 0.08243 0.09195 0.12687 Eigenvalues --- 0.14682 0.15948 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16051 0.16103 0.16245 0.16875 Eigenvalues --- 0.17272 0.18786 0.20365 0.21970 0.22330 Eigenvalues --- 0.22540 0.22901 0.23349 0.23648 0.24126 Eigenvalues --- 0.24189 0.24514 0.24867 0.24985 0.24996 Eigenvalues --- 0.25063 0.25126 0.25247 0.25817 0.27276 Eigenvalues --- 0.27444 0.28203 0.29057 0.29378 0.29578 Eigenvalues --- 0.30797 0.32324 0.33110 0.34172 0.34402 Eigenvalues --- 0.34452 0.34495 0.34546 0.34822 0.35323 Eigenvalues --- 0.35340 0.35359 0.35390 0.35435 0.35480 Eigenvalues --- 0.35559 0.35778 0.35887 0.35892 0.36061 Eigenvalues --- 0.36640 0.39781 0.41168 0.41547 0.42237 Eigenvalues --- 0.42838 0.43326 0.44591 0.45406 0.45905 Eigenvalues --- 0.46551 0.47138 0.47361 0.47575 0.47624 Eigenvalues --- 0.47832 0.47990 0.48727 0.49483 0.52096 Eigenvalues --- 0.52702 0.53135 0.55182 0.56279 0.60293 Eigenvalues --- 0.62226 0.65206 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.80956451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.14892 0.11940 -0.18339 -0.04822 RFO-DIIS coefs: -0.01688 -0.00484 -0.00560 -0.00938 Iteration 1 RMS(Cart)= 0.00151140 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30593 0.00003 -0.00009 0.00011 0.00003 3.30596 R2 3.23688 -0.00002 0.00005 -0.00009 -0.00003 3.23685 R3 2.55850 0.00000 -0.00002 -0.00000 -0.00002 2.55847 R4 2.53684 -0.00002 0.00002 -0.00002 -0.00001 2.53683 R5 2.66226 -0.00001 0.00002 -0.00003 -0.00000 2.66226 R6 1.84551 0.00000 0.00003 -0.00001 0.00002 1.84553 R7 2.55267 -0.00004 0.00006 -0.00012 -0.00006 2.55261 R8 2.72986 0.00002 0.00001 0.00005 0.00006 2.72991 R9 2.53410 0.00003 -0.00005 0.00007 0.00002 2.53412 R10 2.45150 0.00001 -0.00001 0.00003 0.00002 2.45152 R11 2.59957 0.00003 -0.00005 0.00008 0.00002 2.59959 R12 2.50123 0.00001 -0.00000 0.00001 0.00001 2.50124 R13 2.50154 0.00001 0.00002 -0.00001 0.00001 2.50155 R14 2.55773 0.00001 -0.00004 0.00005 0.00000 2.55774 R15 2.19853 0.00005 -0.00003 0.00005 0.00002 2.19856 R16 2.94145 0.00000 -0.00007 0.00005 -0.00002 2.94143 R17 2.92857 0.00003 -0.00008 0.00016 0.00008 2.92866 R18 2.89455 0.00002 -0.00009 0.00014 0.00005 2.89460 R19 2.89075 -0.00001 0.00003 -0.00004 -0.00001 2.89074 R20 2.83974 -0.00002 0.00006 -0.00007 -0.00001 2.83973 R21 2.06912 -0.00002 0.00006 -0.00009 -0.00003 2.06909 R22 2.06453 -0.00000 0.00000 -0.00001 -0.00001 2.06453 R23 2.05758 -0.00000 0.00002 -0.00003 -0.00001 2.05758 R24 2.63675 -0.00002 0.00000 0.00000 0.00000 2.63676 R25 2.63770 0.00004 -0.00007 0.00011 0.00004 2.63774 R26 2.06160 0.00001 -0.00003 0.00004 0.00001 2.06162 R27 2.06588 -0.00001 0.00001 -0.00003 -0.00002 2.06585 R28 2.06567 -0.00000 0.00000 -0.00002 -0.00001 2.06565 R29 2.61873 -0.00001 -0.00000 -0.00002 -0.00002 2.61871 R30 2.63045 -0.00002 0.00004 -0.00005 -0.00001 2.63044 R31 2.04915 -0.00000 0.00001 -0.00001 -0.00001 2.04915 R32 2.59520 0.00000 0.00000 0.00000 0.00001 2.59521 R33 2.77368 0.00000 0.00001 0.00001 0.00002 2.77370 R34 2.62433 0.00001 0.00001 0.00003 0.00003 2.62437 R35 2.04816 0.00000 -0.00001 0.00002 0.00001 2.04817 R36 2.62261 0.00002 -0.00004 0.00005 0.00002 2.62262 R37 2.04957 0.00001 -0.00001 0.00002 0.00001 2.04959 R38 2.04240 -0.00001 0.00002 -0.00005 -0.00002 2.04238 R39 2.04312 0.00000 -0.00000 0.00001 0.00001 2.04312 R40 2.65211 0.00003 -0.00003 0.00008 0.00005 2.65215 R41 2.65217 0.00003 -0.00003 0.00009 0.00006 2.65223 R42 2.04316 -0.00001 0.00002 -0.00003 -0.00001 2.04314 R43 2.61868 0.00001 -0.00002 0.00001 -0.00001 2.61867 R44 2.05108 -0.00002 0.00003 -0.00006 -0.00003 2.05104 R45 2.61983 -0.00002 0.00002 -0.00004 -0.00003 2.61981 R46 2.04992 -0.00001 0.00001 -0.00004 -0.00003 2.04990 R47 2.65173 0.00002 -0.00002 0.00006 0.00005 2.65177 R48 2.05083 -0.00000 0.00001 -0.00001 -0.00000 2.05083 R49 2.64999 0.00002 -0.00003 0.00006 0.00003 2.65002 R50 2.05101 -0.00000 0.00001 -0.00000 0.00000 2.05102 R51 2.69998 -0.00003 0.00004 -0.00010 -0.00006 2.69992 A1 1.56181 -0.00001 0.00004 -0.00005 -0.00001 1.56179 A2 1.86015 0.00000 0.00005 -0.00011 -0.00006 1.86009 A3 2.09137 0.00002 0.00009 0.00003 0.00012 2.09149 A4 1.91251 -0.00002 -0.00002 0.00000 -0.00002 1.91249 A5 2.26711 0.00000 -0.00004 0.00006 0.00003 2.26713 A6 1.95574 -0.00002 0.00006 -0.00009 -0.00003 1.95571 A7 1.79086 0.00000 0.00013 -0.00016 -0.00003 1.79083 A8 1.79056 -0.00005 0.00021 -0.00032 -0.00011 1.79045 A9 1.87896 0.00000 -0.00006 -0.00001 -0.00006 1.87890 A10 1.90058 0.00002 0.00003 0.00012 0.00015 1.90074 A11 1.93609 -0.00000 0.00005 0.00005 0.00011 1.93620 A12 1.92274 -0.00002 0.00008 -0.00013 -0.00005 1.92268 A13 1.90926 -0.00001 0.00005 -0.00015 -0.00010 1.90917 A14 1.91594 0.00001 -0.00016 0.00012 -0.00005 1.91589 A15 1.94076 0.00001 0.00002 0.00000 0.00002 1.94078 A16 1.94590 -0.00001 0.00005 -0.00007 -0.00002 1.94588 A17 1.85776 -0.00001 0.00005 -0.00005 -0.00001 1.85775 A18 1.92571 -0.00000 0.00001 0.00000 0.00001 1.92572 A19 1.90757 0.00000 -0.00004 0.00002 -0.00002 1.90755 A20 1.88374 0.00001 -0.00008 0.00010 0.00002 1.88375 A21 1.91756 0.00004 -0.00003 0.00019 0.00015 1.91772 A22 1.90198 -0.00001 0.00008 -0.00006 0.00002 1.90200 A23 1.88269 -0.00002 -0.00008 -0.00003 -0.00011 1.88259 A24 1.89903 -0.00001 0.00007 0.00001 0.00009 1.89911 A25 1.95496 -0.00001 -0.00013 0.00005 -0.00008 1.95488 A26 1.90699 -0.00000 0.00009 -0.00017 -0.00007 1.90692 A27 2.14265 -0.00000 -0.00014 0.00009 -0.00005 2.14260 A28 2.10588 0.00001 0.00007 -0.00002 0.00006 2.10594 A29 2.03461 -0.00001 0.00006 -0.00007 -0.00001 2.03460 A30 1.92236 0.00002 -0.00008 0.00019 0.00011 1.92247 A31 1.92862 -0.00000 0.00003 -0.00007 -0.00004 1.92858 A32 1.92303 -0.00001 0.00005 -0.00012 -0.00007 1.92295 A33 1.89866 -0.00000 0.00002 -0.00001 0.00000 1.89867 A34 1.89653 -0.00000 -0.00001 0.00002 0.00000 1.89654 A35 1.89397 0.00001 0.00001 -0.00001 -0.00000 1.89397 A36 1.98364 0.00001 -0.00004 0.00006 0.00002 1.98366 A37 2.12136 -0.00003 0.00012 -0.00015 -0.00003 2.12134 A38 2.17812 0.00003 -0.00007 0.00009 0.00001 2.17814 A39 2.08189 -0.00001 -0.00003 0.00002 -0.00001 2.08188 A40 2.04588 -0.00001 0.00009 -0.00009 -0.00000 2.04588 A41 2.15539 0.00001 -0.00005 0.00006 0.00001 2.15540 A42 2.13207 0.00000 -0.00003 0.00004 0.00001 2.13208 A43 2.05743 0.00001 -0.00001 0.00005 0.00004 2.05747 A44 2.09367 -0.00001 0.00004 -0.00009 -0.00005 2.09362 A45 2.00211 0.00000 -0.00001 0.00000 -0.00000 2.00211 A46 2.07441 0.00000 -0.00002 0.00005 0.00003 2.07444 A47 2.20657 -0.00000 0.00003 -0.00006 -0.00003 2.20654 A48 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04864 A49 2.11145 0.00000 -0.00000 0.00002 0.00002 2.11147 A50 2.12309 -0.00000 -0.00001 -0.00001 -0.00002 2.12307 A51 2.06649 -0.00000 -0.00001 -0.00000 -0.00001 2.06648 A52 2.12243 0.00000 -0.00000 0.00000 -0.00000 2.12243 A53 2.09427 0.00000 0.00001 0.00000 0.00001 2.09428 A54 1.92686 0.00003 -0.00011 0.00019 0.00008 1.92693 A55 2.14141 -0.00003 0.00012 -0.00017 -0.00005 2.14136 A56 2.21488 -0.00000 -0.00001 -0.00001 -0.00002 2.21486 A57 1.92147 0.00002 -0.00005 0.00008 0.00002 1.92149 A58 2.10939 -0.00002 0.00003 -0.00010 -0.00007 2.10932 A59 2.25226 0.00000 0.00002 0.00002 0.00005 2.25231 A60 2.06876 0.00001 -0.00003 0.00003 -0.00000 2.06876 A61 2.08527 -0.00000 0.00001 -0.00002 -0.00000 2.08527 A62 2.12916 -0.00001 0.00001 -0.00001 0.00000 2.12916 A63 2.12477 -0.00000 0.00003 -0.00006 -0.00003 2.12475 A64 2.08243 0.00000 -0.00001 0.00003 0.00002 2.08245 A65 2.07598 0.00000 -0.00002 0.00003 0.00001 2.07599 A66 2.00377 0.00003 -0.00021 0.00030 0.00009 2.00386 A67 2.12246 -0.00002 0.00010 -0.00017 -0.00007 2.12239 A68 2.15693 -0.00001 0.00011 -0.00013 -0.00002 2.15691 A69 2.10802 -0.00000 0.00001 -0.00001 -0.00000 2.10802 A70 2.09938 0.00001 -0.00001 0.00006 0.00005 2.09943 A71 2.07571 -0.00000 -0.00000 -0.00004 -0.00004 2.07567 A72 2.10823 0.00001 -0.00001 0.00003 0.00002 2.10824 A73 2.07342 0.00000 -0.00003 0.00004 0.00002 2.07344 A74 2.10153 -0.00001 0.00004 -0.00007 -0.00003 2.10150 A75 2.08952 -0.00002 0.00005 -0.00008 -0.00004 2.08948 A76 2.10165 0.00000 0.00001 -0.00002 -0.00002 2.10164 A77 2.09200 0.00001 -0.00005 0.00011 0.00005 2.09205 A78 2.08918 -0.00002 0.00006 -0.00010 -0.00005 2.08913 A79 2.10239 0.00000 -0.00001 0.00000 -0.00001 2.10238 A80 2.09161 0.00001 -0.00004 0.00010 0.00006 2.09167 A81 2.09542 0.00003 -0.00008 0.00014 0.00007 2.09548 A82 2.09326 -0.00001 0.00005 -0.00008 -0.00003 2.09323 A83 2.09451 -0.00002 0.00003 -0.00007 -0.00004 2.09447 A84 3.14174 -0.00003 -0.00014 -0.00030 -0.00044 3.14130 A85 3.14111 0.00000 0.00001 0.00016 0.00017 3.14128 D1 0.00514 0.00000 0.00011 -0.00010 0.00000 0.00515 D2 -3.12534 -0.00000 0.00001 -0.00013 -0.00012 -3.12546 D3 -0.00441 -0.00000 0.00001 -0.00006 -0.00005 -0.00446 D4 3.12542 0.00000 0.00001 0.00013 0.00014 3.12556 D5 -2.85147 0.00000 -0.00069 0.00009 -0.00061 -2.85207 D6 -0.76707 -0.00001 -0.00061 -0.00001 -0.00062 -0.76769 D7 1.34330 0.00001 -0.00076 0.00024 -0.00051 1.34279 D8 3.00427 0.00001 0.00023 0.00028 0.00051 3.00478 D9 0.01377 -0.00001 0.00002 -0.00033 -0.00031 0.01347 D10 -1.01266 -0.00001 0.00065 -0.00060 0.00004 -1.01262 D11 1.06647 0.00000 0.00076 -0.00051 0.00025 1.06672 D12 3.13497 -0.00002 0.00087 -0.00076 0.00011 3.13508 D13 1.94302 0.00000 0.00091 0.00013 0.00104 1.94406 D14 -2.26104 0.00002 0.00102 0.00023 0.00125 -2.25978 D15 -0.19254 -0.00000 0.00113 -0.00002 0.00111 -0.19143 D16 -0.02113 0.00001 -0.00001 0.00040 0.00039 -0.02075 D17 3.12897 0.00000 0.00002 0.00015 0.00017 3.12913 D18 -2.99169 -0.00001 -0.00026 -0.00029 -0.00054 -2.99224 D19 0.15841 -0.00002 -0.00023 -0.00053 -0.00076 0.15764 D20 -0.00431 0.00000 -0.00019 0.00024 0.00005 -0.00426 D21 3.12576 0.00000 -0.00010 0.00027 0.00017 3.12593 D22 0.00080 -0.00000 0.00021 -0.00030 -0.00009 0.00071 D23 -3.12718 -0.00000 0.00001 -0.00013 -0.00012 -3.12730 D24 -0.00235 0.00000 -0.00003 0.00016 0.00013 -0.00222 D25 3.13200 0.00000 -0.00000 0.00018 0.00017 3.13217 D26 0.01818 -0.00001 -0.00001 -0.00028 -0.00028 0.01790 D27 -3.13237 0.00000 -0.00003 -0.00002 -0.00005 -3.13242 D28 -0.00976 0.00000 0.00002 0.00006 0.00009 -0.00968 D29 3.13923 0.00000 -0.00000 0.00005 0.00005 3.13928 D30 -0.93352 0.00001 0.00024 0.00014 0.00039 -0.93313 D31 1.22357 0.00001 0.00030 0.00010 0.00040 1.22397 D32 -3.00951 0.00001 0.00026 0.00015 0.00040 -3.00910 D33 -3.00375 -0.00000 0.00019 0.00008 0.00027 -3.00348 D34 -0.84666 -0.00000 0.00025 0.00004 0.00028 -0.84638 D35 1.20344 -0.00000 0.00020 0.00008 0.00029 1.20373 D36 1.17186 0.00001 0.00031 0.00012 0.00042 1.17228 D37 -2.95423 0.00001 0.00036 0.00007 0.00044 -2.95380 D38 -0.90413 0.00001 0.00032 0.00012 0.00044 -0.90369 D39 1.23808 0.00001 -0.00001 0.00009 0.00008 1.23816 D40 -0.84286 -0.00000 -0.00013 0.00004 -0.00008 -0.84294 D41 -2.95299 0.00001 -0.00022 0.00021 -0.00000 -2.95300 D42 -2.98816 0.00001 -0.00001 0.00008 0.00006 -2.98810 D43 1.21408 0.00000 -0.00013 0.00003 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0.00004 -0.00005 1.06335 D62 -1.02946 -0.00000 -0.00015 0.00018 0.00002 -1.02943 D63 1.88093 -0.00001 -0.00090 0.00001 -0.00089 1.88005 D64 -1.24827 -0.00001 -0.00100 -0.00002 -0.00102 -1.24929 D65 -2.23665 -0.00000 -0.00084 -0.00003 -0.00087 -2.23752 D66 0.91734 -0.00000 -0.00094 -0.00006 -0.00100 0.91634 D67 -0.15340 0.00000 -0.00093 0.00005 -0.00088 -0.15428 D68 3.00058 -0.00000 -0.00104 0.00002 -0.00101 2.99957 D69 -0.00644 -0.00000 -0.00013 0.00006 -0.00007 -0.00651 D70 3.12691 0.00000 -0.00001 -0.00002 -0.00003 3.12687 D71 -3.13788 -0.00000 -0.00013 0.00004 -0.00009 -3.13797 D72 -0.00453 -0.00000 -0.00002 -0.00003 -0.00005 -0.00458 D73 -3.12922 0.00000 -0.00002 0.00010 0.00007 -3.12915 D74 0.01907 -0.00000 0.00001 0.00004 0.00005 0.01912 D75 0.00244 0.00000 -0.00002 0.00011 0.00009 0.00253 D76 -3.13244 0.00000 0.00001 0.00005 0.00006 -3.13238 D77 3.13653 0.00000 0.00014 -0.00011 0.00003 3.13656 D78 -0.00262 0.00000 0.00010 -0.00008 0.00002 -0.00260 D79 0.00303 -0.00000 0.00003 -0.00004 -0.00001 0.00302 D80 -3.13612 -0.00000 -0.00002 -0.00001 -0.00002 -3.13614 D81 0.00096 -0.00000 0.00005 -0.00011 -0.00007 0.00090 D82 -3.14095 -0.00000 -0.00002 0.00002 -0.00000 -3.14096 D83 3.13571 -0.00000 0.00001 -0.00005 -0.00004 3.13567 D84 -0.00620 0.00000 -0.00006 0.00008 0.00002 -0.00618 D85 0.00308 0.00000 -0.00013 0.00021 0.00009 0.00317 D86 -3.12551 -0.00000 -0.00012 0.00000 -0.00012 -3.12563 D87 3.12985 0.00000 0.00009 0.00003 0.00012 3.12997 D88 0.00126 -0.00000 0.00010 -0.00018 -0.00008 0.00118 D89 -2.96105 -0.00001 -0.00059 -0.00043 -0.00102 -2.96207 D90 0.18290 -0.00001 -0.00049 -0.00064 -0.00113 0.18177 D91 0.19591 -0.00001 -0.00081 -0.00024 -0.00105 0.19486 D92 -2.94332 -0.00001 -0.00072 -0.00045 -0.00116 -2.94448 D93 -3.14088 -0.00000 0.00006 -0.00011 -0.00004 -3.14092 D94 0.00070 0.00000 0.00000 0.00004 0.00004 0.00074 D95 -0.00175 -0.00000 0.00011 -0.00014 -0.00003 -0.00178 D96 3.13984 0.00000 0.00004 0.00000 0.00005 3.13988 D97 3.13896 0.00000 -0.00010 0.00018 0.00008 3.13904 D98 -0.00262 0.00000 -0.00004 0.00004 0.00000 -0.00262 D99 -0.00231 0.00000 -0.00003 0.00005 0.00002 -0.00229 D100 3.13930 -0.00000 0.00003 -0.00009 -0.00006 3.13924 D101 -3.13095 -0.00000 0.00002 -0.00016 -0.00014 -3.13109 D102 0.02385 -0.00000 0.00000 -0.00021 -0.00021 0.02364 D103 0.00829 0.00000 -0.00007 0.00004 -0.00003 0.00826 D104 -3.12009 -0.00000 -0.00010 -0.00000 -0.00010 -3.12019 D105 3.13270 0.00000 -0.00003 0.00016 0.00013 3.13283 D106 -0.00534 0.00000 -0.00004 0.00017 0.00013 -0.00520 D107 -0.00660 -0.00000 0.00006 -0.00004 0.00003 -0.00657 D108 3.13855 -0.00000 0.00005 -0.00002 0.00003 3.13858 D109 -0.00439 -0.00000 0.00004 -0.00002 0.00002 -0.00437 D110 -3.13951 0.00000 -0.00001 0.00000 -0.00000 -3.13951 D111 3.12417 0.00000 0.00006 0.00002 0.00008 3.12425 D112 -0.01095 0.00000 0.00002 0.00004 0.00006 -0.01089 D113 0.00104 0.00000 -0.00002 0.00001 -0.00000 0.00104 D114 -3.13826 -0.00000 -0.00000 -0.00001 -0.00001 -3.13828 D115 3.13902 0.00000 -0.00001 0.00000 -0.00001 3.13901 D116 -0.00028 -0.00000 0.00000 -0.00002 -0.00002 -0.00030 D117 -0.00130 0.00000 0.00001 -0.00000 0.00001 -0.00130 D118 -3.14007 0.00000 -0.00001 0.00002 0.00001 -3.14005 D119 3.13385 -0.00000 0.00005 -0.00002 0.00003 3.13388 D120 -0.00491 0.00000 0.00003 0.00000 0.00003 -0.00488 D121 0.00297 -0.00000 -0.00002 0.00000 -0.00001 0.00296 D122 -3.14145 -0.00000 0.00000 -0.00002 -0.00002 -3.14147 D123 -3.14090 0.00000 -0.00003 0.00003 -0.00000 -3.14090 D124 -0.00214 0.00000 -0.00001 0.00001 -0.00001 -0.00215 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007923 0.000006 NO RMS Displacement 0.001511 0.000004 NO Predicted change in Energy=-1.346903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759482 -1.637101 2.627178 2 9 0 -3.561760 -1.006975 1.755061 3 9 0 -6.954677 -0.904245 -1.475504 4 8 0 -0.769570 0.270946 -1.207182 5 7 0 -2.133499 1.986095 0.761174 6 7 0 1.555033 -1.070700 0.258426 7 7 0 -1.851655 2.695674 -0.353134 8 7 0 -3.722187 3.485151 0.629365 9 7 0 8.609441 0.937353 -1.742329 10 6 0 -1.496735 -0.217807 -0.103967 11 6 0 -0.873924 -1.584819 0.303696 12 6 0 -1.376801 0.793440 1.064284 13 6 0 -2.971459 -0.418708 -0.466064 14 6 0 -0.802363 -2.538169 -0.890469 15 6 0 0.487988 -1.409161 0.914034 16 6 0 -3.934032 -0.797592 0.470311 17 6 0 -3.417974 -0.213539 -1.772539 18 6 0 2.654138 -0.966349 1.079085 19 6 0 -5.274637 -0.967194 0.163148 20 6 0 -4.753019 -0.372907 -2.132867 21 6 0 -3.255542 2.458854 1.323128 22 6 0 2.409713 -1.236490 2.403210 23 6 0 -5.661180 -0.747270 -1.152472 24 6 0 3.940941 -0.572554 0.493044 25 6 0 -2.833100 3.583124 -0.386448 26 6 0 5.138505 -0.651280 1.220601 27 6 0 3.978790 -0.101809 -0.828614 28 6 0 6.340779 -0.262505 0.651676 29 6 0 5.175828 0.288124 -1.409126 30 6 0 6.364493 0.210926 -0.669095 31 6 0 7.601787 0.611207 -1.260847 32 1 0 -1.533209 -2.010324 1.067326 33 1 0 -0.325507 1.062329 1.190929 34 1 0 -1.757967 0.384495 1.998635 35 1 0 -0.132211 -2.136870 -1.652078 36 1 0 -1.793552 -2.675446 -1.330688 37 1 0 -0.425798 -3.513709 -0.572069 38 1 0 -0.982417 1.221115 -1.282300 39 1 0 -2.686034 0.073036 -2.519519 40 1 0 -5.988995 -1.257912 0.924656 41 1 0 -5.090102 -0.211674 -3.151062 42 1 0 -3.680876 2.036269 2.222347 43 1 0 3.092858 -1.211427 3.240838 44 1 0 -2.898856 4.326071 -1.169178 45 1 0 5.137306 -1.030792 2.237454 46 1 0 3.052183 -0.044613 -1.389714 47 1 0 7.263603 -0.327683 1.219055 48 1 0 5.198361 0.654236 -2.430616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453177 0.000000 3 F 8.767972 4.686041 0.000000 4 O 4.547632 4.266649 6.301478 0.000000 5 N 4.997886 3.462110 6.049838 2.945583 0.000000 6 N 2.562167 5.331562 8.686161 3.058071 4.816848 7 N 5.871391 4.591139 6.345074 2.789195 1.350785 8 N 7.093243 4.633803 5.843480 4.735184 2.188258 9 N 9.345708 12.812115 15.674962 9.417872 11.080530 10 C 3.816289 2.888442 5.669342 1.408805 2.451759 11 C 2.840654 3.108830 6.372149 2.395310 3.814085 12 C 3.593587 2.914227 6.359667 2.408586 1.444609 13 C 4.997254 2.372321 4.137722 2.423468 2.826900 14 C 3.952863 4.117967 6.392412 2.827102 4.996879 15 C 1.749437 4.155663 7.833140 2.983918 4.292240 16 C 5.233156 1.353887 3.594700 3.737590 3.327977 17 C 6.231788 3.618588 3.615740 2.751072 3.592766 18 C 2.536971 6.252678 9.942792 4.298801 5.633779 19 C 6.552160 2.338742 2.347697 4.868924 4.352734 20 C 7.392150 4.115473 2.358335 4.139964 4.560947 21 C 5.881990 3.506039 5.729430 4.167669 1.340997 22 C 1.712867 6.010929 10.141332 5.041343 5.807075 23 C 7.503496 3.595658 1.342433 4.996759 4.855703 24 C 3.976112 7.620494 11.076989 5.078501 6.596772 25 C 7.017074 5.117228 6.189501 3.987766 2.087338 26 C 4.703843 8.723920 12.392660 6.453680 7.749121 27 C 4.966242 8.022132 10.981943 4.777989 6.651830 28 C 6.078075 9.991595 13.479832 7.368648 8.768214 29 C 6.285090 9.382687 12.189147 5.948851 7.811503 30 C 6.759938 10.290302 13.390078 7.154578 8.798453 31 C 8.184667 11.676430 14.636711 8.378441 10.037663 32 H 2.798012 2.365313 6.089475 3.310698 4.052831 33 H 3.244524 3.882474 7.411017 2.564062 2.075300 34 H 3.289296 2.291111 6.382498 3.356648 2.058508 35 H 4.399650 4.964582 6.935170 2.530166 5.179554 36 H 4.822950 3.928384 5.458510 3.121701 5.120684 37 H 3.893807 4.640421 7.088847 3.852942 5.911144 38 H 5.146613 4.565409 6.342111 0.976610 2.466976 39 H 6.425313 4.495037 4.501817 2.331144 3.837712 40 H 6.970244 2.577597 2.611205 5.841622 5.041345 41 H 8.344911 5.199844 2.600729 4.762205 5.373758 42 H 5.777050 3.081214 5.747912 4.832570 2.128830 43 H 2.449984 6.821531 11.103657 6.074591 6.609667 44 H 7.959596 6.118169 6.625686 4.580321 3.128501 45 H 4.436760 8.712464 12.649827 6.960691 8.009096 46 H 4.891617 7.386474 10.044082 3.839100 5.970042 47 H 6.782401 10.859890 14.482836 8.412897 9.688588 48 H 7.108808 9.849834 12.289729 6.104088 8.106636 6 7 8 9 10 6 N 0.000000 7 N 5.115183 0.000000 8 N 6.981578 2.255542 0.000000 9 N 7.602629 10.698415 12.813480 0.000000 10 C 3.189364 2.945577 4.382045 10.303078 0.000000 11 C 2.483184 4.439595 5.824368 10.024061 1.556536 12 C 3.566521 2.419309 3.596569 10.374141 1.549779 13 C 4.630238 3.311509 4.123552 11.729663 1.531759 14 C 3.005119 5.364965 6.864084 10.069110 2.546530 15 C 1.297291 4.891760 6.462268 8.861174 2.528789 16 C 5.499938 4.149369 4.290929 12.854747 2.570284 17 C 5.439701 3.596051 4.420633 12.082391 2.544663 18 C 1.375646 5.980287 7.789456 6.859307 4.380602 19 C 6.831118 5.039837 4.738232 14.143046 3.860760 20 C 6.782088 4.582744 4.855631 13.432223 3.839775 21 C 6.060773 2.199281 1.323765 12.348676 3.506353 22 C 2.314749 6.420171 7.939813 7.768379 4.752262 23 C 7.359957 5.196660 4.984779 14.381811 4.326926 24 C 2.448622 6.704587 8.672202 5.391809 5.481841 25 C 6.428814 1.323598 1.353496 11.822447 4.038904 26 C 3.734028 7.908292 9.796505 4.832195 6.780029 27 C 2.827544 6.484295 8.619573 4.832977 5.524486 28 C 4.869413 8.767921 10.738190 3.509665 7.873984 29 C 4.211566 7.503128 9.672182 3.510302 6.817808 30 C 5.062980 8.589464 10.683991 2.592165 7.893167 31 C 6.457572 9.722989 11.834900 1.163427 9.209166 32 H 3.327830 4.926005 5.931584 10.929607 2.141582 33 H 2.992625 2.716813 4.209853 9.404941 2.165013 34 H 4.015208 3.298658 3.917542 11.035561 2.202713 35 H 2.762886 5.291240 7.049825 9.266902 2.818045 36 H 4.038999 5.459662 6.746436 11.020165 2.762776 37 H 3.252954 6.374750 7.829028 10.139872 3.496998 38 H 3.750320 1.947626 4.035674 9.607074 1.929634 39 H 5.197284 3.502519 4.757270 11.355123 2.708120 40 H 7.575703 5.863546 5.265194 15.001544 4.724435 41 H 7.518003 5.173839 5.461624 13.819634 4.711382 42 H 6.397263 3.227068 2.153732 12.960638 3.906797 43 H 3.358495 7.254673 8.678853 7.738339 5.765359 44 H 7.141450 2.102558 2.149367 12.010529 4.873135 45 H 4.092777 8.333263 10.073248 5.636309 7.081928 46 H 2.451668 5.712381 7.901140 5.654353 4.730307 47 H 5.836321 9.731412 11.643583 3.490185 8.860360 48 H 4.845636 7.627982 9.846509 3.491327 7.141293 11 12 13 14 15 11 C 0.000000 12 C 2.547056 0.000000 13 C 2.520317 2.520754 0.000000 14 C 1.529715 3.905208 3.062222 0.000000 15 C 1.502721 2.889889 3.854015 2.489155 0.000000 16 C 3.164134 3.069791 1.395313 3.832581 4.486108 17 C 3.558560 3.637026 1.395833 3.608790 4.889143 18 C 3.664827 4.398357 5.859585 4.277519 2.217100 19 C 4.446064 4.370927 2.449770 4.855852 5.828122 20 C 4.738454 4.793849 2.440141 4.673284 6.150250 21 C 4.802357 2.523940 3.400334 5.990686 5.398417 22 C 3.913000 4.500114 6.152927 4.781227 2.437312 23 C 5.073434 5.063960 2.795301 5.184984 6.520798 24 C 4.923765 5.520021 6.980317 5.317583 3.577713 25 C 5.569767 3.465223 4.005015 6.469015 6.135453 26 C 6.153171 6.675392 8.286763 6.581101 4.721830 27 C 5.199065 5.750381 6.966909 5.366479 4.114814 28 C 7.343129 7.800404 9.380379 7.653844 5.969826 29 C 6.560578 7.022111 8.232087 6.632926 5.500336 30 C 7.521018 7.954342 9.359362 7.679216 6.297960 31 C 8.894269 9.276555 10.652978 8.982511 7.708317 32 H 1.094916 2.808125 2.636870 2.155392 2.114268 33 H 2.845231 1.092501 3.455453 4.186071 2.616622 34 H 2.744549 1.088823 2.862244 4.219249 3.072113 35 H 2.163320 4.185014 3.524207 1.090960 2.738455 36 H 2.169423 4.235887 2.688476 1.093203 3.442046 37 H 2.165271 4.704635 4.008822 1.093096 2.733611 38 H 3.224969 2.417623 2.703988 3.783935 3.728850 39 H 3.742028 3.882875 2.130718 3.608380 4.905161 40 H 5.162984 5.049740 3.426936 5.642241 6.478757 41 H 5.621125 5.706839 3.426475 5.376576 7.005289 42 H 4.967139 2.862603 3.709142 6.237061 5.564359 43 H 4.949908 5.360478 7.151605 5.831011 3.498352 44 H 6.419371 4.447975 4.797142 7.182669 6.978780 45 H 6.338869 6.865693 8.569464 6.880099 4.848790 46 H 4.544689 5.132284 6.105517 4.617856 3.707337 47 H 8.284782 8.714209 10.373253 8.625320 6.868158 48 H 7.025844 7.447580 8.470928 6.969375 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.374408 0.000000 18 C 6.618389 6.750484 0.000000 19 C 1.385762 2.786051 7.981504 0.000000 20 C 2.761817 1.391969 8.095355 2.428363 0.000000 21 C 3.433961 4.092826 6.834902 4.142475 4.712240 22 C 6.646189 7.241909 1.373327 8.008722 8.522118 23 C 2.370442 2.387745 8.612337 1.388755 1.387832 24 C 7.878220 7.708137 1.467780 9.229921 9.084063 25 C 4.597474 4.083868 7.277037 5.193126 4.731411 26 C 9.104684 9.075453 2.508261 10.471463 10.448229 27 C 8.048855 7.457586 2.478194 9.346571 8.832839 28 C 10.290332 10.055470 3.777485 11.647022 11.438453 29 C 9.364860 8.616099 3.758166 10.642372 9.977112 30 C 10.410330 9.853650 4.267182 11.728168 11.228649 31 C 11.749755 11.062421 5.695893 13.050724 12.424577 32 H 2.755194 3.853000 4.315542 3.987974 4.825924 33 H 4.123112 4.469154 3.606429 5.446942 5.719299 34 H 2.910045 4.163535 4.705000 4.190828 5.158808 35 H 4.555441 3.809193 4.073465 5.577431 4.969365 36 H 3.369211 2.982442 5.339473 4.155432 3.834529 37 H 4.557582 4.613607 4.324507 5.525986 5.570059 38 H 3.982318 2.868886 4.856508 5.030027 4.181125 39 H 3.354784 1.084361 6.522861 3.870355 2.149602 40 H 2.154344 3.869849 8.649428 1.083845 3.414575 41 H 3.846316 2.167105 8.856464 3.404241 1.084594 42 H 3.341330 4.592370 7.103179 3.975067 5.091316 43 H 7.564672 8.277721 2.219395 8.918901 9.546601 44 H 5.478270 4.608859 7.993756 5.952989 5.142665 45 H 9.244801 9.483710 2.740820 10.616748 10.832868 46 H 7.268691 6.483674 2.665146 8.520473 7.847371 47 H 11.232473 11.093184 4.655604 12.598863 12.475440 48 H 9.691428 8.684890 4.627890 10.910560 10.008678 21 22 23 24 25 21 C 0.000000 22 C 6.849617 0.000000 23 C 4.711148 8.832979 0.000000 24 C 7.852887 2.536573 9.743663 0.000000 25 C 2.089280 7.648396 5.228493 7.995673 0.000000 26 C 8.952288 3.031062 11.057752 1.403459 9.168384 27 C 7.970103 3.767518 9.666981 1.403500 7.757325 28 C 9.997300 4.412459 12.146479 2.424978 10.001330 29 C 9.124981 4.950732 10.889382 2.425688 8.720425 30 C 10.078055 5.212903 12.073466 2.799645 9.800373 31 C 11.312485 6.617925 13.332798 4.228383 10.885023 32 H 4.796396 4.234388 4.854168 5.688875 5.923667 33 H 3.248517 3.773013 6.102096 4.621954 3.889800 34 H 2.646130 4.490082 5.142513 5.971624 4.132282 35 H 6.302993 4.870054 5.722770 4.862016 6.450965 36 H 5.961642 5.803450 4.325294 6.374368 6.414198 37 H 6.875371 4.698739 5.949729 5.371524 7.496305 38 H 3.672512 5.579368 5.077619 5.532499 3.131560 39 H 4.558772 7.205190 3.375383 7.308154 4.110029 40 H 4.630863 8.527888 2.163951 9.962913 5.925732 41 H 5.524102 9.388686 2.146475 9.745229 5.209380 42 H 1.080778 6.916569 4.801988 8.239450 3.149174 43 H 7.579628 1.081173 9.805600 2.945806 8.441676 44 H 3.134535 8.478499 5.776633 8.575682 1.081185 45 H 9.135289 2.740356 11.321629 2.164310 9.576035 46 H 7.308505 4.027358 8.744867 2.147880 6.985956 47 H 10.882464 5.078227 13.147250 3.409858 10.946024 48 H 9.424208 5.892137 11.023951 3.410851 8.789844 26 27 28 29 30 26 C 0.000000 27 C 2.417879 0.000000 28 C 1.385743 2.792145 0.000000 29 C 2.792730 1.386341 2.430475 0.000000 30 C 2.411928 2.411396 1.403259 1.402330 0.000000 31 C 3.717421 3.717705 2.451787 2.451866 1.428738 32 H 6.810453 6.133445 8.076343 7.511781 8.385869 33 H 5.726497 4.894971 6.818016 6.133871 6.995761 34 H 7.017086 6.414064 8.235447 7.726554 8.551098 35 H 6.183827 4.660460 7.121806 5.840796 6.977504 36 H 7.658965 6.340001 8.713173 7.573715 8.678856 37 H 6.509120 5.577389 7.606211 6.821496 7.745345 38 H 6.872850 5.154564 7.718198 6.229810 7.441343 39 H 8.702675 6.878198 9.573527 7.942803 9.238784 40 H 11.147952 10.186622 12.372901 11.510432 12.542176 41 H 11.132345 9.362192 12.046927 10.424657 11.728022 42 H 9.274044 8.517641 10.401198 9.730612 10.611397 43 H 2.929128 4.310054 4.260657 5.311269 5.292849 44 H 9.751115 8.186826 10.475752 9.031230 10.148602 45 H 1.085366 3.406749 2.133847 3.877959 3.390557 46 H 3.396252 1.084760 3.876804 2.149641 3.399410 47 H 2.149594 3.877365 1.085251 3.412529 2.159539 48 H 3.878059 2.150667 3.412632 1.085351 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784732 0.000000 33 H 8.310037 3.303789 0.000000 34 H 9.913659 2.579344 1.778704 0.000000 35 H 8.217038 3.061694 4.284265 4.725259 0.000000 36 H 9.953862 2.502126 4.741800 4.522046 1.775785 37 H 9.051601 2.484782 4.904931 4.855841 1.774345 38 H 8.605870 4.033151 2.563904 3.473607 3.483626 39 H 10.378495 4.305212 4.507573 4.622990 3.486854 40 H 13.891702 4.521118 6.126134 4.663961 6.458642 41 H 12.858231 5.803571 6.570947 6.162623 5.525760 42 H 11.893777 4.724559 3.642922 2.544795 6.709641 43 H 6.627036 5.173286 4.588825 5.255525 5.932802 44 H 11.138766 6.856882 4.779565 5.183887 7.046781 45 H 4.583442 6.842840 5.942954 7.043072 6.642264 46 H 4.598435 5.561195 4.392474 5.899372 3.819259 47 H 2.673163 8.957578 7.715407 9.083153 8.137236 48 H 2.673325 8.040492 6.617797 8.251153 6.067239 36 37 38 39 40 36 H 0.000000 37 H 1.774525 0.000000 38 H 3.980385 4.820042 0.000000 39 H 3.124739 4.665401 2.398147 0.000000 40 H 4.969680 6.186919 6.006834 4.954121 0.000000 41 H 4.500131 6.269799 4.734790 2.501889 4.302802 42 H 6.195668 7.014738 4.497633 5.227742 4.226469 43 H 6.849760 5.676241 6.556211 8.259973 9.372668 44 H 7.090064 8.242251 3.650518 4.467328 6.716693 45 H 7.967015 6.708683 7.410179 9.222358 11.205784 46 H 5.514156 4.979912 4.229847 5.849568 9.411233 47 H 9.697692 8.513857 8.755135 10.636389 13.288466 48 H 7.821986 7.242729 6.312051 7.906287 11.835163 41 42 43 44 45 41 H 0.000000 42 H 5.992720 0.000000 43 H 10.431526 7.580786 0.000000 44 H 5.414845 4.166196 9.274306 0.000000 45 H 11.589087 9.336349 2.284551 10.241143 0.000000 46 H 8.332291 7.919036 4.775470 7.386906 4.298445 47 H 13.104404 11.241729 4.718444 11.429639 2.460210 48 H 10.349943 10.119334 6.330815 8.979895 4.963257 46 47 48 46 H 0.000000 47 H 4.962041 0.000000 48 H 2.485547 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866054 0.0628647 0.0602215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6519914489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5977077285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000039 -0.000070 0.000071 Rot= 1.000000 0.000019 -0.000004 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3347 2944. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097946 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012282 -0.000009449 0.000034693 2 9 -0.000000720 -0.000005616 0.000011671 3 9 0.000015580 0.000003347 0.000003235 4 8 -0.000038853 0.000014981 0.000010648 5 7 0.000005962 -0.000019096 -0.000015069 6 7 -0.000020675 -0.000003292 -0.000009987 7 7 -0.000013768 -0.000022105 -0.000000446 8 7 -0.000007825 0.000015754 0.000023049 9 7 0.000019559 0.000012871 -0.000015798 10 6 0.000017752 0.000038693 -0.000031867 11 6 -0.000000270 -0.000037669 0.000041079 12 6 -0.000003328 0.000004233 0.000012197 13 6 0.000003385 -0.000008601 0.000046629 14 6 0.000002051 0.000012992 0.000003013 15 6 0.000005739 0.000011336 -0.000059227 16 6 0.000006281 0.000014158 -0.000034652 17 6 -0.000016786 0.000000749 -0.000014255 18 6 0.000029485 0.000005072 0.000013525 19 6 0.000002884 -0.000001861 0.000004627 20 6 0.000029266 0.000010753 -0.000004167 21 6 -0.000017053 0.000004940 0.000004162 22 6 -0.000015404 -0.000003636 -0.000013588 23 6 -0.000035721 -0.000009728 0.000012318 24 6 -0.000015515 0.000001969 -0.000001085 25 6 0.000020570 0.000000811 -0.000009690 26 6 -0.000009331 -0.000005785 0.000009313 27 6 0.000004241 -0.000007765 0.000000717 28 6 0.000027375 0.000005011 -0.000004767 29 6 -0.000006624 0.000007546 -0.000017512 30 6 -0.000000509 0.000003341 -0.000001299 31 6 -0.000025237 -0.000019509 0.000019045 32 1 0.000002052 0.000006772 -0.000011425 33 1 0.000000016 -0.000000036 0.000000433 34 1 0.000013380 0.000000800 0.000005075 35 1 0.000000265 -0.000001646 -0.000006508 36 1 0.000000317 0.000001974 0.000000035 37 1 -0.000000822 0.000000846 0.000001759 38 1 0.000014696 -0.000009983 0.000006338 39 1 -0.000003032 0.000001626 -0.000002530 40 1 -0.000000838 -0.000000184 0.000000783 41 1 -0.000002859 0.000001053 0.000001215 42 1 0.000004852 -0.000013847 -0.000004763 43 1 -0.000002862 -0.000006128 0.000000633 44 1 0.000000536 0.000000432 0.000003935 45 1 0.000003627 0.000004418 -0.000010134 46 1 -0.000000192 0.000001112 0.000001276 47 1 -0.000003673 -0.000000843 -0.000005393 48 1 -0.000000253 -0.000000809 0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059227 RMS 0.000014603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047973 RMS 0.000007907 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= -1.16D-07 DEPred=-1.35D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 4.40D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00216 0.00369 0.00545 0.00664 0.00895 Eigenvalues --- 0.01005 0.01164 0.01325 0.01513 0.01677 Eigenvalues --- 0.01710 0.01742 0.01796 0.01928 0.01994 Eigenvalues --- 0.02056 0.02063 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02172 0.02176 0.02191 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02413 0.02466 0.02503 0.02549 Eigenvalues --- 0.02729 0.02917 0.03982 0.04896 0.05140 Eigenvalues --- 0.05485 0.05638 0.05683 0.05904 0.06233 Eigenvalues --- 0.06654 0.07843 0.08222 0.09205 0.12716 Eigenvalues --- 0.14720 0.15922 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16020 0.16085 0.16249 0.16930 Eigenvalues --- 0.17287 0.18968 0.20455 0.21969 0.22333 Eigenvalues --- 0.22589 0.23230 0.23548 0.23674 0.24062 Eigenvalues --- 0.24181 0.24653 0.24753 0.24920 0.24996 Eigenvalues --- 0.25002 0.25169 0.25756 0.25861 0.27245 Eigenvalues --- 0.27493 0.28374 0.29341 0.29355 0.30318 Eigenvalues --- 0.32189 0.32978 0.33674 0.34215 0.34450 Eigenvalues --- 0.34452 0.34496 0.34569 0.34799 0.35278 Eigenvalues --- 0.35340 0.35348 0.35394 0.35440 0.35480 Eigenvalues --- 0.35562 0.35868 0.35890 0.35913 0.36103 Eigenvalues --- 0.36601 0.40920 0.41328 0.41552 0.42269 Eigenvalues --- 0.42850 0.43241 0.44757 0.45278 0.46070 Eigenvalues --- 0.46528 0.46896 0.47364 0.47569 0.47700 Eigenvalues --- 0.47913 0.48463 0.49233 0.49546 0.51977 Eigenvalues --- 0.52771 0.53603 0.55235 0.56206 0.60439 Eigenvalues --- 0.62321 0.65319 1.25808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.09818418D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31126 -0.09716 -0.19034 -0.03246 -0.01586 RFO-DIIS coefs: 0.01854 0.00826 0.00201 -0.00426 0.00000 Iteration 1 RMS(Cart)= 0.00083431 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30596 0.00003 -0.00002 0.00011 0.00009 3.30605 R2 3.23685 -0.00001 -0.00003 -0.00001 -0.00003 3.23682 R3 2.55847 0.00001 -0.00003 0.00004 0.00001 2.55849 R4 2.53683 -0.00002 0.00002 -0.00006 -0.00004 2.53679 R5 2.66226 -0.00002 0.00002 -0.00007 -0.00005 2.66220 R6 1.84553 -0.00001 0.00001 -0.00003 -0.00001 1.84551 R7 2.55261 -0.00001 -0.00003 -0.00001 -0.00004 2.55257 R8 2.72991 -0.00002 0.00004 -0.00006 -0.00002 2.72989 R9 2.53412 0.00001 -0.00000 0.00002 0.00002 2.53414 R10 2.45152 -0.00001 0.00003 -0.00004 -0.00001 2.45152 R11 2.59959 0.00002 0.00001 0.00003 0.00004 2.59964 R12 2.50124 -0.00000 0.00000 -0.00001 -0.00000 2.50124 R13 2.50155 0.00001 0.00002 -0.00001 0.00001 2.50156 R14 2.55774 0.00002 0.00000 0.00003 0.00003 2.55776 R15 2.19856 0.00003 0.00001 0.00001 0.00002 2.19858 R16 2.94143 0.00002 -0.00002 0.00007 0.00005 2.94148 R17 2.92866 -0.00002 0.00004 -0.00006 -0.00002 2.92863 R18 2.89460 -0.00000 0.00005 -0.00004 0.00001 2.89461 R19 2.89074 -0.00001 0.00000 -0.00003 -0.00003 2.89072 R20 2.83973 -0.00001 0.00000 -0.00002 -0.00002 2.83971 R21 2.06909 -0.00001 -0.00002 -0.00001 -0.00003 2.06906 R22 2.06453 -0.00000 -0.00000 0.00000 -0.00000 2.06453 R23 2.05758 -0.00000 -0.00001 0.00000 -0.00000 2.05757 R24 2.63676 -0.00002 0.00003 -0.00006 -0.00003 2.63673 R25 2.63774 0.00002 0.00001 0.00003 0.00004 2.63778 R26 2.06162 0.00000 0.00001 0.00000 0.00001 2.06162 R27 2.06585 -0.00000 -0.00001 0.00000 -0.00001 2.06584 R28 2.06565 0.00000 -0.00001 0.00000 -0.00001 2.06565 R29 2.61871 0.00000 -0.00001 -0.00000 -0.00001 2.61870 R30 2.63044 -0.00002 0.00000 -0.00003 -0.00003 2.63041 R31 2.04915 0.00000 -0.00000 0.00001 0.00000 2.04915 R32 2.59521 -0.00000 0.00001 -0.00001 0.00000 2.59521 R33 2.77370 -0.00001 0.00001 -0.00001 0.00000 2.77370 R34 2.62437 -0.00000 0.00001 0.00001 0.00002 2.62438 R35 2.04817 0.00000 0.00001 -0.00000 0.00000 2.04817 R36 2.62262 0.00002 -0.00000 0.00004 0.00003 2.62265 R37 2.04959 0.00000 0.00001 0.00000 0.00001 2.04959 R38 2.04238 -0.00000 -0.00001 -0.00000 -0.00001 2.04236 R39 2.04312 -0.00000 0.00000 -0.00000 0.00000 2.04312 R40 2.65215 0.00001 0.00003 -0.00000 0.00003 2.65218 R41 2.65223 -0.00000 0.00003 -0.00001 0.00002 2.65225 R42 2.04314 -0.00000 -0.00001 0.00000 -0.00000 2.04314 R43 2.61867 0.00001 -0.00001 0.00002 0.00001 2.61869 R44 2.05104 -0.00001 -0.00002 -0.00001 -0.00003 2.05101 R45 2.61981 0.00000 -0.00001 0.00000 -0.00001 2.61979 R46 2.04990 -0.00000 -0.00001 0.00000 -0.00001 2.04989 R47 2.65177 -0.00000 0.00003 -0.00001 0.00001 2.65179 R48 2.05083 -0.00000 -0.00000 -0.00001 -0.00001 2.05082 R49 2.65002 0.00001 0.00001 0.00000 0.00002 2.65004 R50 2.05102 -0.00000 0.00000 -0.00001 -0.00001 2.05101 R51 2.69992 -0.00001 -0.00003 -0.00001 -0.00004 2.69989 A1 1.56179 -0.00000 0.00001 -0.00003 -0.00003 1.56177 A2 1.86009 0.00001 -0.00006 0.00008 0.00001 1.86010 A3 2.09149 -0.00002 0.00006 -0.00006 0.00000 2.09149 A4 1.91249 0.00000 0.00001 -0.00001 -0.00000 1.91249 A5 2.26713 0.00001 -0.00001 0.00008 0.00007 2.26720 A6 1.95571 -0.00001 -0.00002 0.00001 -0.00001 1.95570 A7 1.79083 0.00000 -0.00003 0.00003 0.00000 1.79083 A8 1.79045 -0.00001 -0.00007 0.00003 -0.00004 1.79041 A9 1.87890 0.00001 -0.00008 0.00013 0.00005 1.87895 A10 1.90074 -0.00001 0.00002 0.00000 0.00003 1.90076 A11 1.93620 -0.00000 0.00005 -0.00005 -0.00000 1.93620 A12 1.92268 0.00000 0.00001 0.00003 0.00004 1.92272 A13 1.90917 -0.00000 0.00002 -0.00009 -0.00006 1.90910 A14 1.91589 0.00000 -0.00003 -0.00002 -0.00005 1.91584 A15 1.94078 -0.00000 0.00002 -0.00005 -0.00003 1.94075 A16 1.94588 0.00000 -0.00001 0.00003 0.00002 1.94589 A17 1.85775 -0.00000 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0.00003 0.00001 0.00005 3.13909 D98 -0.00262 0.00000 -0.00000 0.00003 0.00002 -0.00259 D99 -0.00229 -0.00000 0.00000 -0.00001 -0.00001 -0.00229 D100 3.13924 -0.00000 -0.00003 0.00000 -0.00003 3.13921 D101 -3.13109 -0.00000 -0.00007 -0.00005 -0.00012 -3.13121 D102 0.02364 -0.00000 -0.00011 -0.00006 -0.00017 0.02347 D103 0.00826 -0.00000 -0.00003 0.00001 -0.00002 0.00824 D104 -3.12019 -0.00000 -0.00007 -0.00001 -0.00007 -3.12027 D105 3.13283 0.00000 0.00007 0.00004 0.00011 3.13294 D106 -0.00520 0.00000 0.00007 0.00004 0.00011 -0.00509 D107 -0.00657 -0.00000 0.00003 -0.00001 0.00001 -0.00656 D108 3.13858 0.00000 0.00003 -0.00001 0.00002 3.13859 D109 -0.00437 -0.00000 0.00001 -0.00001 0.00001 -0.00437 D110 -3.13951 0.00000 -0.00000 0.00001 0.00000 -3.13951 D111 3.12425 0.00000 0.00005 0.00001 0.00006 3.12431 D112 -0.01089 0.00000 0.00004 0.00002 0.00006 -0.01083 D113 0.00104 0.00000 -0.00001 0.00002 0.00001 0.00105 D114 -3.13828 -0.00000 -0.00001 -0.00001 -0.00002 -3.13830 D115 3.13901 0.00000 -0.00001 0.00002 0.00001 3.13902 D116 -0.00030 -0.00000 -0.00001 -0.00001 -0.00003 -0.00032 D117 -0.00130 0.00000 0.00001 0.00001 0.00002 -0.00128 D118 -3.14005 0.00000 0.00001 0.00002 0.00003 -3.14003 D119 3.13388 0.00000 0.00002 -0.00000 0.00002 3.13390 D120 -0.00488 0.00000 0.00002 0.00001 0.00003 -0.00485 D121 0.00296 -0.00000 -0.00001 -0.00002 -0.00003 0.00293 D122 -3.14147 -0.00000 -0.00001 -0.00003 -0.00004 -3.14151 D123 -3.14090 0.00000 -0.00001 0.00001 0.00001 -3.14090 D124 -0.00215 -0.00000 -0.00001 0.00000 -0.00000 -0.00215 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005194 0.000006 NO RMS Displacement 0.000834 0.000004 NO Predicted change in Energy=-5.369286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759434 -1.636619 2.627016 2 9 0 -3.561697 -1.007398 1.754883 3 9 0 -6.954580 -0.904752 -1.475710 4 8 0 -0.769738 0.271604 -1.207121 5 7 0 -2.134170 1.986010 0.761424 6 7 0 1.555218 -1.070532 0.258218 7 7 0 -1.852764 2.695612 -0.352954 8 7 0 -3.722721 3.485325 0.630507 9 7 0 8.609967 0.936145 -1.742502 10 6 0 -1.496778 -0.217469 -0.104001 11 6 0 -0.873793 -1.584506 0.303424 12 6 0 -1.377079 0.793590 1.064421 13 6 0 -2.971475 -0.418576 -0.466109 14 6 0 -0.802125 -2.537587 -0.890932 15 6 0 0.488096 -1.408826 0.913779 16 6 0 -3.933992 -0.797793 0.470168 17 6 0 -3.418026 -0.213291 -1.772577 18 6 0 2.654261 -0.966113 1.078988 19 6 0 -5.274554 -0.967623 0.162967 20 6 0 -4.753024 -0.372834 -2.132944 21 6 0 -3.255954 2.458815 1.323881 22 6 0 2.409672 -1.236070 2.403121 23 6 0 -5.661144 -0.747553 -1.152624 24 6 0 3.941162 -0.572542 0.493012 25 6 0 -2.834048 3.583260 -0.385692 26 6 0 5.138518 -0.650279 1.221045 27 6 0 3.979350 -0.103138 -0.829126 28 6 0 6.340910 -0.261864 0.652106 29 6 0 5.176486 0.286435 -1.409663 30 6 0 6.364928 0.210201 -0.669155 31 6 0 7.602332 0.610062 -1.260912 32 1 0 -1.533055 -2.010226 1.066927 33 1 0 -0.325869 1.062807 1.191049 34 1 0 -1.758032 0.384414 1.998756 35 1 0 -0.131946 -2.136169 -1.652460 36 1 0 -1.793296 -2.674802 -1.331198 37 1 0 -0.425570 -3.513168 -0.572653 38 1 0 -0.982757 1.221739 -1.282079 39 1 0 -2.686145 0.073522 -2.519523 40 1 0 -5.988871 -1.258630 0.924407 41 1 0 -5.090127 -0.211517 -3.151124 42 1 0 -3.680950 2.036084 2.223183 43 1 0 3.092730 -1.211057 3.240821 44 1 0 -2.900020 4.326291 -1.168320 45 1 0 5.137087 -1.028676 2.238296 46 1 0 3.052910 -0.046699 -1.390563 47 1 0 7.263559 -0.326275 1.219846 48 1 0 5.199277 0.651487 -2.431523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452943 0.000000 3 F 8.767782 4.686035 0.000000 4 O 4.547559 4.266655 6.301446 0.000000 5 N 4.997682 3.461977 6.049597 2.945511 0.000000 6 N 2.562213 5.331679 8.686234 3.058426 4.817390 7 N 5.871288 4.590829 6.344425 2.788971 1.350764 8 N 7.092959 4.634081 5.844129 4.735502 2.188282 9 N 9.345731 12.812434 15.675306 9.418446 11.081893 10 C 3.816141 2.888481 5.669352 1.408778 2.451643 11 C 2.840638 3.108796 6.372077 2.395354 3.814040 12 C 3.593370 2.914249 6.359650 2.408575 1.444597 13 C 4.997072 2.372314 4.137728 2.423446 2.826650 14 C 3.952995 4.117893 6.392247 2.827116 4.996755 15 C 1.749484 4.155649 7.833082 2.983993 4.292366 16 C 5.232960 1.353894 3.594695 3.737567 3.327724 17 C 6.231649 3.618593 3.615725 2.751052 3.592544 18 C 2.536994 6.252733 9.942840 4.299071 5.634266 19 C 6.551954 2.338730 2.347702 4.868900 4.352483 20 C 7.391993 4.115474 2.358335 4.139929 4.560691 21 C 5.881673 3.506262 5.729845 4.167869 1.341008 22 C 1.712850 6.010803 10.141219 5.041387 5.807192 23 C 7.503329 3.595663 1.342413 4.996749 4.855460 24 C 3.976133 7.620650 11.077158 5.078939 6.597568 25 C 7.016884 5.117193 6.189440 3.987880 2.087321 26 C 4.703828 8.723890 12.392751 6.453941 7.749405 27 C 4.966321 8.022604 10.982326 4.778823 6.653535 28 C 6.078083 9.991674 13.480021 7.369032 8.768801 29 C 6.285162 9.383186 12.189588 5.949691 7.813313 30 C 6.759960 10.290597 13.390405 7.155183 8.799700 31 C 8.184670 11.676760 14.637093 8.379082 10.039051 32 H 2.798029 2.365234 6.089336 3.310695 4.052725 33 H 3.244501 3.882555 7.410985 2.564028 2.075291 34 H 3.288909 2.291249 6.382631 3.356650 2.058538 35 H 4.399776 4.964604 6.935125 2.530312 5.179585 36 H 4.823039 3.928279 5.458280 3.121599 5.120394 37 H 3.894040 4.640215 7.088534 3.852987 5.911010 38 H 5.146500 4.565426 6.342092 0.976602 2.466934 39 H 6.425221 4.495056 4.501790 2.331147 3.837565 40 H 6.970034 2.577593 2.611204 5.841607 5.041128 41 H 8.344770 5.199849 2.600726 4.762175 5.373531 42 H 5.776577 3.081609 5.748650 4.832756 2.128797 43 H 2.449924 6.821355 11.103510 6.074630 6.609775 44 H 7.959427 6.118101 6.625538 4.580402 3.128474 45 H 4.436727 8.712231 12.649807 6.960762 8.008787 46 H 4.891709 7.387136 10.044569 3.840261 5.972332 47 H 6.782387 10.859851 14.482961 8.413174 9.688867 48 H 7.108900 9.850510 12.290309 6.105130 8.108965 6 7 8 9 10 6 N 0.000000 7 N 5.115829 0.000000 8 N 6.982196 2.255567 0.000000 9 N 7.602573 10.700248 12.815018 0.000000 10 C 3.189608 2.945292 4.382352 10.303485 0.000000 11 C 2.483205 4.439440 5.824651 10.024031 1.556565 12 C 3.566970 2.419280 3.596631 10.374981 1.549767 13 C 4.630404 3.310965 4.124001 11.730057 1.531763 14 C 3.004973 5.364666 6.864410 10.068738 2.546517 15 C 1.297287 4.891897 6.462503 8.861124 2.528820 16 C 5.500067 4.148845 4.291322 12.855091 2.570303 17 C 5.439866 3.595426 4.421245 12.082827 2.544672 18 C 1.375668 5.980967 7.789887 6.859288 4.380760 19 C 6.831211 5.039257 4.738726 14.143376 3.860776 20 C 6.782208 4.582055 4.856292 13.432624 3.839776 21 C 6.061295 2.199271 1.323768 12.349952 3.506572 22 C 2.314758 6.420470 7.939772 7.768421 4.752216 23 C 7.360073 5.196019 4.985408 14.382191 4.326956 24 C 2.448643 6.705674 8.672964 5.391790 5.482125 25 C 6.429468 1.323597 1.353510 11.824282 4.038958 26 C 3.734125 7.908887 9.796607 4.832216 6.780135 27 C 2.827469 6.486393 8.621455 4.832906 5.525111 28 C 4.869490 8.768871 10.738648 3.509700 7.874199 29 C 4.211504 7.505406 9.674248 3.510228 6.818440 30 C 5.062964 8.591141 10.685327 2.592156 7.893587 31 C 6.457533 9.724852 11.836445 1.163438 9.209617 32 H 3.327833 4.925768 5.931794 10.929543 2.141580 33 H 2.993292 2.716874 4.209679 9.405899 2.165015 34 H 4.015466 3.298659 3.917621 11.036160 2.202749 35 H 2.762751 5.291128 7.050304 9.266513 2.818137 36 H 4.038870 5.459107 6.746713 11.019800 2.762684 37 H 3.252744 6.374488 7.829285 10.139323 3.496963 38 H 3.750778 1.947431 4.035989 9.608013 1.929613 39 H 5.197486 3.501985 4.757897 11.355616 2.708139 40 H 7.575782 5.863025 5.265636 15.001851 4.724462 41 H 7.518120 5.173169 5.462342 13.820055 4.711385 42 H 6.397625 3.227030 2.153755 12.961604 3.907032 43 H 3.358514 7.255011 8.678716 7.738469 5.765295 44 H 7.142117 2.102541 2.149381 12.012600 4.873153 45 H 4.092951 8.333241 10.072606 5.636326 7.081848 46 H 2.451488 5.715114 7.903739 5.654267 4.731180 47 H 5.836421 9.732053 11.643624 3.490276 8.860470 48 H 4.845536 7.630870 9.849300 3.491216 7.142100 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.520286 2.520707 0.000000 14 C 1.529701 3.905216 3.062149 0.000000 15 C 1.502710 2.890019 3.854000 2.489127 0.000000 16 C 3.164102 3.069762 1.395299 3.832501 4.486091 17 C 3.558529 3.637008 1.395854 3.608682 4.889131 18 C 3.664843 4.398690 5.859695 4.277467 2.217106 19 C 4.446006 4.370903 2.449768 4.855730 5.828080 20 C 4.738404 4.793817 2.440153 4.673152 6.150214 21 C 4.802548 2.523978 3.400643 5.990885 5.398587 22 C 3.912962 4.500125 6.152846 4.781252 2.437301 23 C 5.073391 5.063953 2.795327 5.184860 6.520771 24 C 4.923800 5.520554 6.980556 5.317470 3.577721 25 C 5.569855 3.465234 4.005002 6.469061 6.135649 26 C 6.153267 6.675500 8.286867 6.581309 4.721889 27 C 5.199050 5.751606 6.967442 5.365899 4.114778 28 C 7.343221 7.800727 9.380590 7.653942 5.969876 29 C 6.560561 7.023355 8.232654 6.632343 5.500300 30 C 7.521034 7.955143 9.359754 7.678944 6.297943 31 C 8.894266 9.277429 10.653412 8.982176 7.708278 32 H 1.094898 2.808152 2.636778 2.155361 2.114282 33 H 2.845411 1.092500 3.455415 4.186204 2.616943 34 H 2.744572 1.088821 2.862306 4.219259 3.072129 35 H 2.163366 4.185126 3.524270 1.090964 2.738442 36 H 2.169383 4.235796 2.688316 1.093198 3.442000 37 H 2.165214 4.704630 4.008676 1.093093 2.733591 38 H 3.225012 2.417615 2.703968 3.783935 3.728951 39 H 3.742019 3.882886 2.130748 3.608287 4.905174 40 H 5.162930 5.049736 3.426938 5.642120 6.478717 41 H 5.621074 5.706819 3.426495 5.376433 7.005252 42 H 4.967322 2.862577 3.709583 6.237292 5.564432 43 H 4.949855 5.360459 7.151498 5.831034 3.498336 44 H 6.419435 4.447972 4.797079 7.182682 6.978971 45 H 6.339034 6.865347 8.569410 6.880634 4.848915 46 H 4.544605 5.133988 6.106236 4.616866 3.707243 47 H 8.284894 8.714292 10.373374 8.625576 6.868224 48 H 7.025794 7.449179 8.471663 6.968533 6.134425 16 17 18 19 20 16 C 0.000000 17 C 2.374398 0.000000 18 C 6.618464 6.750617 0.000000 19 C 1.385757 2.786045 7.981554 0.000000 20 C 2.761810 1.391955 8.095452 2.428369 0.000000 21 C 3.434248 4.093222 6.835258 4.142818 4.712652 22 C 6.646086 7.241863 1.373328 8.008601 8.522046 23 C 2.370450 2.387752 8.612423 1.388763 1.387849 24 C 7.878408 7.708411 1.467781 9.230084 9.084294 25 C 4.597390 4.083905 7.277611 5.193036 4.731388 26 C 9.104725 9.075636 2.508279 10.471500 10.448388 27 C 8.049328 7.458110 2.478202 9.346995 8.833291 28 C 10.290477 10.055758 3.777509 11.647160 11.438714 29 C 9.365368 8.616673 3.758175 10.642841 9.977621 30 C 10.410660 9.854088 4.267173 11.728480 11.229045 31 C 11.750126 11.062910 5.695864 13.051081 12.425029 32 H 2.755106 3.852904 4.315546 3.987854 4.825808 33 H 4.123112 4.469109 3.606973 5.446933 5.719238 34 H 2.910154 4.163626 4.705127 4.190949 5.158909 35 H 4.555475 3.809226 4.073425 5.577427 4.969363 36 H 3.369074 2.982214 5.339417 4.155256 3.834298 37 H 4.557385 4.613436 4.324438 5.525720 5.569835 38 H 3.982294 2.868873 4.856875 5.030009 4.181094 39 H 3.354782 1.084362 6.523040 3.870349 2.149574 40 H 2.154352 3.869845 8.649462 1.083847 3.414579 41 H 3.846313 2.167099 8.856569 3.404249 1.084598 42 H 3.341849 4.592920 7.103329 3.975716 5.091961 43 H 7.564530 8.277658 2.219409 8.918738 9.546508 44 H 5.478136 4.608824 7.994371 5.952836 5.142557 45 H 9.244677 9.483770 2.740864 10.616637 10.832920 46 H 7.269336 6.484342 2.665131 8.521045 7.847935 47 H 11.232520 11.093404 4.655627 12.598913 12.475642 48 H 9.692101 8.685617 4.627896 10.911188 10.009329 21 22 23 24 25 21 C 0.000000 22 C 6.849544 0.000000 23 C 4.711561 8.832896 0.000000 24 C 7.853531 2.536582 9.743872 0.000000 25 C 2.089263 7.648531 5.228441 7.996642 0.000000 26 C 8.952330 3.031015 11.057869 1.403473 9.168766 27 C 7.971742 3.767605 9.667422 1.403512 7.759418 28 C 9.997658 4.412455 12.146697 2.424999 10.002093 29 C 9.126748 4.950818 10.889877 2.425704 8.722742 30 C 10.079178 5.212929 12.073833 2.799635 9.801992 31 C 11.313771 6.617934 13.333216 4.228352 10.886871 32 H 4.796534 4.234363 4.854057 5.688882 5.923662 33 H 3.248366 3.773214 6.102079 4.622681 3.889698 34 H 2.646198 4.489904 5.142648 5.971921 4.132313 35 H 6.303325 4.870086 5.722772 4.861912 6.451195 36 H 5.961782 5.803449 4.325093 6.374265 6.414085 37 H 6.875500 4.698830 5.949473 5.371339 7.496333 38 H 3.672711 5.579435 5.077615 5.533116 3.131704 39 H 4.559174 7.205193 3.375381 7.308486 4.110155 40 H 4.631179 8.527757 2.163946 9.963051 5.925636 41 H 5.524540 9.388628 2.146485 9.745473 5.209399 42 H 1.080772 6.916289 4.802694 8.239844 3.149162 43 H 7.579472 1.081173 9.805483 2.945844 8.441787 44 H 3.134521 8.478672 5.776499 8.576733 1.081182 45 H 9.134653 2.740250 11.321623 2.164327 9.575712 46 H 7.310784 4.027455 8.745430 2.147873 6.988751 47 H 10.882450 5.078197 13.147397 3.409876 10.946410 48 H 9.426581 5.892245 11.024592 3.410866 8.792897 26 27 28 29 30 26 C 0.000000 27 C 2.417899 0.000000 28 C 1.385750 2.792169 0.000000 29 C 2.792759 1.386335 2.430516 0.000000 30 C 2.411921 2.411380 1.403265 1.402340 0.000000 31 C 3.717385 3.717673 2.451750 2.451855 1.428718 32 H 6.810514 6.133402 8.076396 7.511731 8.385846 33 H 5.726700 4.896473 6.818442 6.135337 6.996718 34 H 7.016967 6.414996 8.235532 7.727513 8.551641 35 H 6.184068 4.659812 7.121931 5.840155 6.977228 36 H 7.659157 6.339477 8.713269 7.573172 8.678603 37 H 6.509421 5.576505 7.606331 6.820602 7.744912 38 H 6.873143 5.155868 7.718694 6.231159 7.442268 39 H 8.702936 6.878769 9.573893 7.943430 9.239289 40 H 11.147954 10.187025 12.373002 11.510878 12.542458 41 H 11.132545 9.362629 12.047227 10.425161 11.728439 42 H 9.273826 8.518983 10.401275 9.732061 10.612217 43 H 2.929030 4.310226 4.260644 5.311453 5.292936 44 H 9.751585 8.189055 10.476635 9.033749 10.150400 45 H 1.085350 3.406766 2.133820 3.877973 3.390528 46 H 3.396258 1.084753 3.876821 2.149632 3.399396 47 H 2.149600 3.877384 1.085247 3.412567 2.159554 48 H 3.878085 2.150664 3.412669 1.085348 2.158568 31 32 33 34 35 31 C 0.000000 32 H 9.784684 0.000000 33 H 8.311045 3.303973 0.000000 34 H 9.914270 2.579384 1.778679 0.000000 35 H 8.216699 3.061705 4.284460 4.725344 0.000000 36 H 9.953547 2.502077 4.741813 4.522018 1.775787 37 H 9.051074 2.484669 4.905113 4.855795 1.774353 38 H 8.606878 4.033145 2.563809 3.473620 3.483763 39 H 10.379052 4.305142 4.507541 4.623083 3.486898 40 H 13.892028 4.521007 6.126154 4.664100 6.458629 41 H 12.858709 5.803453 6.570884 6.162732 5.525743 42 H 11.894743 4.724723 3.642683 2.544798 6.709973 43 H 6.627110 5.173236 4.588992 5.255296 5.932838 44 H 11.140840 6.856848 4.779456 5.183907 7.046985 45 H 4.583378 6.842978 5.942636 7.042504 6.642833 46 H 4.598411 5.561095 4.394527 5.900720 3.818086 47 H 2.673136 8.957651 7.715556 9.083000 8.137528 48 H 2.673335 8.040409 6.619626 8.252445 6.066292 36 37 38 39 40 36 H 0.000000 37 H 1.774520 0.000000 38 H 3.980254 4.820072 0.000000 39 H 3.124513 4.665281 2.398166 0.000000 40 H 4.969522 6.186634 6.006829 4.954118 0.000000 41 H 4.499889 6.269570 4.734770 2.501859 4.302806 42 H 6.195911 7.014870 4.497807 5.228246 4.227110 43 H 6.849756 5.676331 6.556272 8.259970 9.372487 44 H 7.089899 8.242259 3.650627 4.467385 6.716536 45 H 7.967510 6.709492 7.410121 9.222507 11.205629 46 H 5.513271 4.978475 4.231703 5.850277 9.411783 47 H 9.697939 8.514227 8.755439 10.636697 13.288472 48 H 7.821188 7.241454 6.313790 7.907064 11.835771 41 42 43 44 45 41 H 0.000000 42 H 5.993386 0.000000 43 H 10.431452 7.580386 0.000000 44 H 5.414774 4.166196 9.274470 0.000000 45 H 11.589197 9.335458 2.284232 10.240888 0.000000 46 H 8.332814 7.920986 4.775671 7.389844 4.298452 47 H 13.104660 11.241429 4.718368 11.430138 2.460181 48 H 10.350576 10.121355 6.331043 8.983232 4.963268 46 47 48 46 H 0.000000 47 H 4.962053 0.000000 48 H 2.485549 4.306946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866184 0.0628565 0.0602193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6205391335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5662569350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000022 -0.000066 -0.000005 Rot= 1.000000 -0.000002 -0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1354 251. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097951 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006849 -0.000002483 0.000014690 2 9 0.000000008 -0.000000817 0.000010132 3 9 0.000002259 0.000002479 0.000001275 4 8 -0.000017390 0.000002726 0.000004223 5 7 -0.000018467 -0.000009681 -0.000000682 6 7 -0.000018580 0.000002290 0.000004516 7 7 -0.000002605 0.000010093 0.000014423 8 7 0.000001865 -0.000006037 0.000003315 9 7 0.000002675 -0.000005122 -0.000002599 10 6 0.000005268 0.000012654 -0.000014836 11 6 0.000006093 -0.000016268 0.000017854 12 6 -0.000004758 -0.000004128 -0.000003472 13 6 -0.000002381 -0.000006522 0.000019852 14 6 0.000001909 0.000005429 0.000003254 15 6 0.000004278 0.000003644 -0.000039610 16 6 0.000010533 0.000005734 -0.000021774 17 6 -0.000006031 0.000002547 -0.000001772 18 6 0.000023310 0.000007063 0.000009671 19 6 -0.000011580 -0.000000076 -0.000007652 20 6 0.000011466 0.000002990 -0.000001061 21 6 0.000009009 0.000007928 0.000016727 22 6 -0.000007180 -0.000006604 -0.000009327 23 6 -0.000009336 -0.000005547 0.000016185 24 6 -0.000007535 -0.000004378 -0.000005773 25 6 0.000010424 0.000001691 -0.000017406 26 6 -0.000009546 0.000002035 -0.000005073 27 6 0.000002214 -0.000006627 0.000013011 28 6 0.000005279 0.000002937 -0.000013325 29 6 0.000002507 0.000002435 -0.000005236 30 6 -0.000000210 -0.000008123 0.000005326 31 6 -0.000001156 0.000014227 -0.000005562 32 1 -0.000000072 0.000003842 -0.000001517 33 1 0.000003730 0.000000198 0.000000062 34 1 0.000006148 0.000000216 0.000002632 35 1 -0.000001706 0.000000087 -0.000001282 36 1 -0.000001715 -0.000000494 -0.000003497 37 1 0.000000915 -0.000003029 -0.000002910 38 1 0.000006882 -0.000002216 0.000004559 39 1 -0.000001223 0.000002559 0.000000436 40 1 0.000001950 0.000000031 0.000001269 41 1 -0.000001491 0.000001324 0.000003542 42 1 0.000001164 -0.000008772 0.000001973 43 1 -0.000000126 -0.000003773 -0.000001437 44 1 -0.000001694 0.000002172 0.000003281 45 1 0.000001425 0.000000517 -0.000001494 46 1 -0.000003573 0.000001186 -0.000001298 47 1 -0.000001029 -0.000000417 -0.000005051 48 1 0.000001226 0.000000081 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039610 RMS 0.000008163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015180 RMS 0.000004088 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= -5.26D-08 DEPred=-5.37D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00214 0.00365 0.00514 0.00663 0.00855 Eigenvalues --- 0.01005 0.01087 0.01335 0.01513 0.01641 Eigenvalues --- 0.01712 0.01772 0.01836 0.01872 0.01991 Eigenvalues --- 0.02052 0.02063 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02180 0.02193 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02423 0.02484 0.02502 0.02544 Eigenvalues --- 0.02734 0.03451 0.03999 0.04900 0.05123 Eigenvalues --- 0.05509 0.05655 0.05683 0.05896 0.06326 Eigenvalues --- 0.06754 0.07868 0.08522 0.09196 0.12721 Eigenvalues --- 0.14720 0.15703 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16057 0.16142 0.16203 0.16955 Eigenvalues --- 0.17381 0.19065 0.20436 0.21978 0.22335 Eigenvalues --- 0.22681 0.22735 0.23492 0.23888 0.24154 Eigenvalues --- 0.24459 0.24648 0.24743 0.24987 0.25002 Eigenvalues --- 0.25026 0.25168 0.25505 0.25963 0.27306 Eigenvalues --- 0.27559 0.28382 0.29334 0.29519 0.30602 Eigenvalues --- 0.32134 0.32840 0.33725 0.34205 0.34410 Eigenvalues --- 0.34453 0.34515 0.34566 0.34832 0.35290 Eigenvalues --- 0.35340 0.35345 0.35408 0.35446 0.35498 Eigenvalues --- 0.35580 0.35863 0.35891 0.35968 0.36097 Eigenvalues --- 0.36693 0.41233 0.41304 0.41555 0.42285 Eigenvalues --- 0.42848 0.43215 0.44613 0.45272 0.46163 Eigenvalues --- 0.46541 0.46794 0.47383 0.47527 0.47722 Eigenvalues --- 0.47981 0.48587 0.49056 0.50574 0.52218 Eigenvalues --- 0.52699 0.53347 0.55250 0.56306 0.60931 Eigenvalues --- 0.62633 0.65905 1.25979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.10216934D-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: 1.45720 -0.29180 -0.19098 -0.02514 0.05073 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050824 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30605 0.00001 0.00005 0.00004 0.00010 3.30614 R2 3.23682 -0.00001 -0.00002 -0.00000 -0.00002 3.23679 R3 2.55849 0.00001 0.00001 0.00002 0.00003 2.55852 R4 2.53679 -0.00000 -0.00002 -0.00001 -0.00004 2.53676 R5 2.66220 -0.00001 -0.00003 -0.00003 -0.00006 2.66215 R6 1.84551 -0.00000 -0.00001 -0.00001 -0.00001 1.84550 R7 2.55257 0.00000 -0.00003 0.00001 -0.00002 2.55255 R8 2.72989 -0.00000 -0.00000 -0.00001 -0.00001 2.72988 R9 2.53414 -0.00001 0.00001 -0.00001 0.00001 2.53414 R10 2.45152 -0.00001 -0.00000 -0.00002 -0.00003 2.45149 R11 2.59964 0.00001 0.00002 0.00002 0.00005 2.59968 R12 2.50124 -0.00001 0.00000 -0.00001 -0.00001 2.50122 R13 2.50156 0.00001 0.00001 -0.00000 0.00000 2.50156 R14 2.55776 0.00001 0.00001 0.00001 0.00003 2.55779 R15 2.19858 0.00000 0.00001 -0.00000 0.00001 2.19859 R16 2.94148 0.00001 0.00002 0.00006 0.00008 2.94156 R17 2.92863 -0.00000 0.00000 -0.00001 -0.00001 2.92863 R18 2.89461 0.00000 0.00000 0.00002 0.00003 2.89464 R19 2.89072 -0.00000 -0.00002 0.00001 -0.00001 2.89071 R20 2.83971 -0.00001 -0.00001 -0.00002 -0.00003 2.83968 R21 2.06906 -0.00000 -0.00002 -0.00001 -0.00002 2.06903 R22 2.06453 0.00000 -0.00000 0.00001 0.00001 2.06453 R23 2.05757 -0.00000 -0.00000 -0.00001 -0.00001 2.05757 R24 2.63673 -0.00001 -0.00002 -0.00001 -0.00003 2.63670 R25 2.63778 0.00000 0.00003 0.00001 0.00003 2.63781 R26 2.06162 -0.00000 0.00001 -0.00001 0.00000 2.06163 R27 2.06584 0.00000 -0.00001 0.00001 -0.00000 2.06584 R28 2.06565 0.00000 -0.00000 0.00001 0.00000 2.06565 R29 2.61870 0.00001 -0.00001 0.00001 0.00001 2.61871 R30 2.63041 -0.00001 -0.00002 -0.00001 -0.00003 2.63039 R31 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00001 -0.00001 2.59520 R33 2.77370 -0.00001 0.00000 -0.00001 -0.00001 2.77369 R34 2.62438 -0.00001 0.00001 -0.00002 -0.00001 2.62438 R35 2.04817 -0.00000 0.00000 -0.00000 0.00000 2.04817 R36 2.62265 0.00001 0.00002 0.00001 0.00003 2.62268 R37 2.04959 -0.00000 0.00001 -0.00000 0.00000 2.04960 R38 2.04236 0.00000 -0.00001 0.00001 -0.00000 2.04236 R39 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 -0.00000 0.00002 -0.00001 0.00000 2.65218 R41 2.65225 -0.00001 0.00002 -0.00001 0.00000 2.65226 R42 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R43 2.61869 0.00001 0.00001 0.00001 0.00002 2.61870 R44 2.05101 0.00000 -0.00002 0.00001 -0.00001 2.05100 R45 2.61979 0.00001 -0.00001 0.00001 -0.00000 2.61979 R46 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R47 2.65179 -0.00001 0.00001 -0.00002 -0.00001 2.65178 R48 2.05082 -0.00000 -0.00001 -0.00000 -0.00001 2.05081 R49 2.65004 -0.00000 0.00001 -0.00001 0.00001 2.65005 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00001 2.05100 R51 2.69989 0.00001 -0.00003 0.00001 -0.00001 2.69987 A1 1.56177 0.00000 -0.00002 -0.00000 -0.00002 1.56175 A2 1.86010 0.00000 0.00001 0.00001 0.00002 1.86012 A3 2.09149 -0.00001 0.00002 -0.00002 -0.00001 2.09149 A4 1.91249 0.00000 -0.00001 0.00002 0.00001 1.91250 A5 2.26720 0.00001 0.00004 0.00003 0.00007 2.26727 A6 1.95570 0.00000 -0.00001 0.00002 0.00001 1.95571 A7 1.79083 0.00001 0.00000 0.00002 0.00002 1.79085 A8 1.79041 0.00001 -0.00003 0.00005 0.00002 1.79043 A9 1.87895 0.00000 0.00003 -0.00000 0.00003 1.87897 A10 1.90076 -0.00000 0.00006 -0.00006 -0.00000 1.90076 A11 1.93620 -0.00000 0.00002 -0.00003 -0.00002 1.93618 A12 1.92272 -0.00001 -0.00001 -0.00001 -0.00001 1.92271 A13 1.90910 0.00000 -0.00006 0.00004 -0.00002 1.90909 A14 1.91584 0.00000 -0.00003 0.00005 0.00002 1.91587 A15 1.94075 0.00000 -0.00001 0.00000 -0.00001 1.94074 A16 1.94589 -0.00000 0.00000 -0.00004 -0.00004 1.94586 A17 1.85773 -0.00000 -0.00002 0.00001 -0.00001 1.85772 A18 1.92571 0.00000 -0.00000 -0.00000 -0.00001 1.92570 A19 1.90754 0.00000 0.00000 0.00003 0.00003 1.90756 A20 1.88380 0.00000 0.00003 0.00001 0.00004 1.88384 A21 1.91760 0.00000 -0.00002 0.00001 -0.00001 1.91760 A22 1.90200 -0.00000 0.00001 -0.00003 -0.00003 1.90197 A23 1.88264 0.00000 0.00001 0.00003 0.00005 1.88269 A24 1.89913 -0.00000 0.00001 -0.00002 -0.00001 1.89912 A25 1.95495 0.00000 0.00002 0.00002 0.00005 1.95499 A26 1.90688 -0.00000 -0.00003 -0.00001 -0.00005 1.90684 A27 2.14264 0.00002 0.00001 0.00008 0.00009 2.14273 A28 2.10592 -0.00001 0.00000 -0.00006 -0.00005 2.10587 A29 2.03458 -0.00001 -0.00001 -0.00002 -0.00003 2.03455 A30 1.92254 0.00000 0.00005 -0.00001 0.00003 1.92257 A31 1.92855 0.00000 -0.00002 0.00002 -0.00000 1.92855 A32 1.92289 0.00000 -0.00004 0.00002 -0.00002 1.92288 A33 1.89867 -0.00000 0.00000 -0.00001 -0.00001 1.89866 A34 1.89655 -0.00000 0.00001 -0.00001 -0.00000 1.89655 A35 1.89397 -0.00000 0.00000 -0.00001 -0.00001 1.89396 A36 1.98366 -0.00000 0.00001 -0.00002 -0.00001 1.98365 A37 2.12127 -0.00001 -0.00004 -0.00002 -0.00006 2.12121 A38 2.17819 0.00001 0.00004 0.00004 0.00007 2.17826 A39 2.08188 0.00000 -0.00001 0.00002 0.00001 2.08189 A40 2.04586 -0.00001 -0.00000 -0.00004 -0.00004 2.04582 A41 2.15542 0.00000 0.00002 0.00002 0.00003 2.15545 A42 2.13209 0.00000 0.00000 0.00001 0.00001 2.13210 A43 2.05749 -0.00000 0.00001 -0.00002 -0.00000 2.05748 A44 2.09359 -0.00000 -0.00001 0.00001 -0.00001 2.09358 A45 2.00210 -0.00000 -0.00001 -0.00002 -0.00002 2.00208 A46 2.07444 -0.00000 0.00000 -0.00001 -0.00001 2.07444 A47 2.20655 0.00001 0.00001 0.00002 0.00003 2.20658 A48 2.04865 -0.00000 0.00000 0.00000 0.00001 2.04866 A49 2.11149 -0.00000 0.00001 -0.00000 0.00001 2.11149 A50 2.12305 0.00000 -0.00001 -0.00000 -0.00001 2.12303 A51 2.06649 0.00000 0.00000 0.00001 0.00002 2.06650 A52 2.12243 -0.00000 0.00000 0.00000 0.00001 2.12244 A53 2.09427 -0.00000 -0.00001 -0.00002 -0.00002 2.09424 A54 1.92695 -0.00001 0.00002 -0.00004 -0.00002 1.92693 A55 2.14129 -0.00000 -0.00005 -0.00001 -0.00005 2.14124 A56 2.21491 0.00001 0.00003 0.00005 0.00007 2.21498 A57 1.92153 0.00000 0.00003 0.00001 0.00004 1.92157 A58 2.10925 -0.00000 -0.00004 -0.00001 -0.00005 2.10921 A59 2.25233 -0.00000 0.00002 -0.00001 0.00001 2.25234 A60 2.06878 0.00000 0.00001 0.00002 0.00003 2.06881 A61 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12914 -0.00000 -0.00001 -0.00002 -0.00003 2.12911 A63 2.12475 0.00001 0.00000 0.00001 0.00002 2.12477 A64 2.08244 -0.00000 -0.00000 0.00000 -0.00000 2.08244 A65 2.07599 -0.00000 -0.00000 -0.00001 -0.00001 2.07597 A66 2.00388 -0.00001 0.00002 -0.00004 -0.00003 2.00385 A67 2.12237 0.00001 -0.00002 0.00003 0.00001 2.12238 A68 2.15692 0.00000 0.00000 0.00001 0.00002 2.15693 A69 2.10802 0.00000 0.00000 0.00000 0.00001 2.10803 A70 2.09945 -0.00000 0.00002 -0.00000 0.00002 2.09947 A71 2.07564 -0.00000 -0.00002 -0.00000 -0.00002 2.07562 A72 2.10826 0.00000 0.00001 0.00001 0.00002 2.10827 A73 2.07342 -0.00000 -0.00001 -0.00002 -0.00003 2.07339 A74 2.10150 -0.00000 0.00000 0.00001 0.00001 2.10151 A75 2.08945 0.00000 -0.00002 0.00001 -0.00001 2.08945 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.09207 -0.00000 0.00002 -0.00001 0.00000 2.09207 A78 2.08910 0.00000 -0.00002 0.00001 -0.00001 2.08909 A79 2.10239 0.00000 0.00001 0.00001 0.00002 2.10241 A80 2.09169 -0.00000 0.00001 -0.00002 -0.00000 2.09168 A81 2.09552 -0.00000 0.00003 -0.00002 0.00001 2.09553 A82 2.09319 0.00000 -0.00002 0.00000 -0.00002 2.09317 A83 2.09447 0.00000 -0.00000 0.00001 0.00001 2.09448 A84 3.14148 -0.00001 0.00010 -0.00012 -0.00002 3.14146 A85 3.14102 0.00001 -0.00008 0.00059 0.00051 3.14153 D1 0.00521 -0.00000 0.00004 -0.00010 -0.00006 0.00515 D2 -3.12544 0.00000 -0.00001 0.00003 0.00002 -3.12542 D3 -0.00450 0.00000 -0.00003 0.00009 0.00006 -0.00445 D4 3.12567 0.00000 0.00006 0.00007 0.00013 3.12580 D5 -2.85213 0.00001 -0.00007 0.00027 0.00020 -2.85193 D6 -0.76766 0.00000 -0.00003 0.00023 0.00020 -0.76746 D7 1.34278 0.00000 -0.00002 0.00024 0.00022 1.34300 D8 3.00536 -0.00000 0.00031 -0.00005 0.00027 3.00562 D9 0.01363 -0.00000 0.00003 -0.00021 -0.00018 0.01346 D10 -1.01236 -0.00000 0.00004 -0.00016 -0.00013 -1.01249 D11 1.06694 -0.00000 0.00004 -0.00020 -0.00016 1.06677 D12 3.13528 -0.00001 0.00001 -0.00022 -0.00021 3.13508 D13 1.94481 0.00000 0.00038 0.00003 0.00041 1.94522 D14 -2.25907 0.00000 0.00038 -0.00001 0.00037 -2.25870 D15 -0.19073 -0.00000 0.00035 -0.00002 0.00033 -0.19040 D16 -0.02094 0.00000 -0.00003 0.00021 0.00019 -0.02075 D17 3.12898 -0.00000 -0.00005 0.00000 -0.00005 3.12893 D18 -2.99289 0.00000 -0.00034 0.00004 -0.00030 -2.99319 D19 0.15703 -0.00000 -0.00037 -0.00017 -0.00054 0.15649 D20 -0.00433 0.00000 -0.00004 0.00008 0.00004 -0.00428 D21 3.12591 -0.00000 0.00001 -0.00005 -0.00004 3.12587 D22 0.00074 0.00000 0.00001 -0.00001 0.00000 0.00074 D23 -3.12735 -0.00000 -0.00002 -0.00005 -0.00007 -3.12742 D24 -0.00232 0.00000 -0.00003 0.00014 0.00011 -0.00220 D25 3.13214 0.00000 0.00001 0.00006 0.00007 3.13221 D26 0.01802 -0.00000 0.00001 -0.00011 -0.00011 0.01791 D27 -3.13234 0.00000 0.00004 0.00010 0.00014 -3.13220 D28 -0.00969 -0.00000 0.00001 -0.00002 -0.00001 -0.00970 D29 3.13920 0.00000 -0.00002 0.00006 0.00004 3.13924 D30 -0.93310 0.00000 0.00024 -0.00004 0.00021 -0.93290 D31 1.22398 0.00000 0.00024 -0.00007 0.00017 1.22415 D32 -3.00904 -0.00000 0.00026 -0.00007 0.00019 -3.00885 D33 -3.00354 0.00000 0.00016 0.00004 0.00020 -3.00334 D34 -0.84645 0.00000 0.00016 0.00001 0.00016 -0.84629 D35 1.20371 0.00000 0.00018 0.00000 0.00018 1.20389 D36 1.17230 -0.00000 0.00024 -0.00005 0.00019 1.17249 D37 -2.95380 -0.00000 0.00024 -0.00009 0.00015 -2.95365 D38 -0.90364 -0.00000 0.00026 -0.00009 0.00017 -0.90347 D39 1.23824 -0.00000 0.00008 -0.00008 0.00000 1.23825 D40 -0.84281 -0.00000 0.00008 -0.00003 0.00005 -0.84276 D41 -2.95287 0.00000 0.00010 -0.00001 0.00009 -2.95279 D42 -2.98792 -0.00000 0.00015 -0.00012 0.00003 -2.98790 D43 1.21421 -0.00000 0.00015 -0.00008 0.00007 1.21428 D44 -0.89586 0.00000 0.00017 -0.00006 0.00011 -0.89575 D45 -0.88462 -0.00000 0.00005 -0.00004 0.00001 -0.88461 D46 -2.96568 0.00000 0.00005 0.00001 0.00005 -2.96562 D47 1.20744 0.00000 0.00006 0.00003 0.00009 1.20754 D48 -3.05452 0.00000 -0.00007 0.00017 0.00010 -3.05442 D49 0.07656 0.00000 -0.00004 0.00015 0.00011 0.07667 D50 1.15852 -0.00000 -0.00008 0.00017 0.00009 1.15861 D51 -1.99358 -0.00000 -0.00005 0.00015 0.00010 -1.99348 D52 -0.95301 0.00000 -0.00001 0.00012 0.00011 -0.95291 D53 2.17808 0.00000 0.00002 0.00009 0.00011 2.17819 D54 1.11589 -0.00000 0.00005 -0.00002 0.00004 1.11593 D55 -0.98246 -0.00000 0.00003 -0.00000 0.00003 -0.98243 D56 -3.07519 -0.00000 0.00007 -0.00002 0.00005 -3.07514 D57 -1.05266 0.00000 0.00005 0.00004 0.00009 -1.05257 D58 3.13217 0.00000 0.00003 0.00005 0.00008 3.13225 D59 1.03944 0.00000 0.00007 0.00003 0.00010 1.03954 D60 -3.12146 -0.00000 0.00002 0.00001 0.00003 -3.12142 D61 1.06338 -0.00000 -0.00000 0.00003 0.00002 1.06340 D62 -1.02935 -0.00000 0.00003 0.00001 0.00004 -1.02931 D63 1.87972 0.00000 -0.00021 0.00023 0.00003 1.87975 D64 -1.24967 0.00000 -0.00026 0.00038 0.00012 -1.24955 D65 -2.23787 0.00000 -0.00022 0.00020 -0.00001 -2.23788 D66 0.91593 0.00000 -0.00027 0.00035 0.00008 0.91601 D67 -0.15462 0.00000 -0.00020 0.00024 0.00004 -0.15458 D68 2.99917 0.00000 -0.00025 0.00039 0.00013 2.99931 D69 -0.00656 0.00000 -0.00003 0.00006 0.00004 -0.00652 D70 3.12691 0.00000 0.00003 0.00001 0.00004 3.12695 D71 -3.13805 0.00000 -0.00006 0.00009 0.00003 -3.13801 D72 -0.00458 0.00000 -0.00000 0.00003 0.00003 -0.00455 D73 -3.12916 -0.00000 -0.00000 -0.00004 -0.00004 -3.12920 D74 0.01912 -0.00000 -0.00001 -0.00003 -0.00004 0.01908 D75 0.00256 -0.00000 0.00003 -0.00006 -0.00003 0.00253 D76 -3.13235 -0.00000 0.00002 -0.00005 -0.00003 -3.13238 D77 3.13662 -0.00000 0.00004 -0.00005 -0.00001 3.13661 D78 -0.00255 -0.00000 0.00003 -0.00004 -0.00000 -0.00255 D79 0.00299 0.00000 -0.00001 0.00001 -0.00000 0.00299 D80 -3.13618 0.00000 -0.00002 0.00002 0.00000 -3.13617 D81 0.00085 0.00000 -0.00003 0.00004 0.00001 0.00087 D82 -3.14095 0.00000 0.00000 0.00001 0.00002 -3.14093 D83 3.13563 0.00000 -0.00003 0.00003 0.00001 3.13564 D84 -0.00617 -0.00000 0.00001 0.00000 0.00001 -0.00616 D85 0.00319 -0.00000 0.00002 -0.00006 -0.00005 0.00314 D86 -3.12578 -0.00000 -0.00008 -0.00004 -0.00013 -3.12591 D87 3.13007 -0.00000 0.00006 -0.00003 0.00003 3.13010 D88 0.00111 -0.00000 -0.00005 -0.00000 -0.00005 0.00105 D89 -2.96292 -0.00000 -0.00046 -0.00030 -0.00076 -2.96368 D90 0.18082 -0.00000 -0.00053 -0.00025 -0.00078 0.18005 D91 0.19392 -0.00000 -0.00050 -0.00034 -0.00084 0.19308 D92 -2.94552 -0.00000 -0.00057 -0.00029 -0.00086 -2.94637 D93 -3.14093 0.00000 -0.00001 0.00002 0.00001 -3.14093 D94 0.00075 -0.00000 0.00001 -0.00003 -0.00002 0.00073 D95 -0.00178 0.00000 -0.00001 0.00001 -0.00000 -0.00178 D96 3.13990 -0.00000 0.00001 -0.00004 -0.00002 3.13987 D97 3.13909 -0.00000 0.00004 -0.00004 -0.00001 3.13908 D98 -0.00259 0.00000 0.00002 -0.00000 0.00002 -0.00257 D99 -0.00229 -0.00000 0.00000 -0.00001 -0.00001 -0.00231 D100 3.13921 0.00000 -0.00002 0.00003 0.00001 3.13922 D101 -3.13121 -0.00000 -0.00007 0.00001 -0.00006 -3.13128 D102 0.02347 -0.00000 -0.00010 -0.00001 -0.00012 0.02335 D103 0.00824 -0.00000 -0.00001 -0.00004 -0.00005 0.00819 D104 -3.12027 -0.00000 -0.00004 -0.00006 -0.00010 -3.12037 D105 3.13294 0.00000 0.00007 -0.00001 0.00005 3.13299 D106 -0.00509 0.00000 0.00007 -0.00001 0.00006 -0.00503 D107 -0.00656 0.00000 0.00000 0.00004 0.00004 -0.00652 D108 3.13859 0.00000 0.00001 0.00004 0.00004 3.13863 D109 -0.00437 0.00000 0.00000 0.00002 0.00002 -0.00434 D110 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D111 3.12431 0.00000 0.00003 0.00005 0.00008 3.12439 D112 -0.01083 0.00000 0.00003 0.00002 0.00005 -0.01078 D113 0.00105 -0.00000 0.00001 -0.00002 -0.00001 0.00104 D114 -3.13830 -0.00000 -0.00001 -0.00001 -0.00002 -3.13831 D115 3.13902 -0.00000 0.00001 -0.00002 -0.00001 3.13901 D116 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00034 D117 -0.00128 -0.00000 0.00001 -0.00000 0.00000 -0.00127 D118 -3.14003 -0.00000 0.00002 -0.00004 -0.00002 -3.14005 D119 3.13390 0.00000 0.00001 0.00002 0.00003 3.13393 D120 -0.00485 -0.00000 0.00002 -0.00001 0.00000 -0.00484 D121 0.00293 -0.00000 -0.00001 0.00000 -0.00001 0.00291 D122 -3.14151 0.00000 -0.00002 0.00004 0.00001 -3.14150 D123 -3.14090 -0.00000 0.00001 -0.00001 -0.00000 -3.14090 D124 -0.00215 0.00000 -0.00000 0.00002 0.00002 -0.00213 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003043 0.000006 NO RMS Displacement 0.000508 0.000004 NO Predicted change in Energy=-2.538164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759292 -1.636995 2.626764 2 9 0 -3.561768 -1.007253 1.754951 3 9 0 -6.954779 -0.904711 -1.475497 4 8 0 -0.769958 0.271506 -1.207389 5 7 0 -2.134000 1.985887 0.761403 6 7 0 1.555164 -1.070529 0.258055 7 7 0 -1.852647 2.695584 -0.352915 8 7 0 -3.722150 3.485665 0.631085 9 7 0 8.610038 0.935963 -1.742344 10 6 0 -1.496824 -0.217571 -0.104195 11 6 0 -0.873832 -1.584683 0.303125 12 6 0 -1.376903 0.793439 1.064242 13 6 0 -2.971588 -0.418629 -0.466111 14 6 0 -0.802125 -2.537633 -0.891330 15 6 0 0.488038 -1.409015 0.913485 16 6 0 -3.934084 -0.797728 0.470212 17 6 0 -3.418224 -0.213396 -1.772576 18 6 0 2.654173 -0.966144 1.078918 19 6 0 -5.274674 -0.967531 0.163103 20 6 0 -4.753232 -0.372915 -2.132862 21 6 0 -3.255450 2.458998 1.324275 22 6 0 2.409507 -1.236338 2.402983 23 6 0 -5.661341 -0.747550 -1.152477 24 6 0 3.941083 -0.572454 0.493054 25 6 0 -2.833720 3.583467 -0.385359 26 6 0 5.138291 -0.649355 1.221423 27 6 0 3.979446 -0.103802 -0.829347 28 6 0 6.340705 -0.260905 0.652535 29 6 0 5.176591 0.285807 -1.409839 30 6 0 6.364882 0.210376 -0.669000 31 6 0 7.602301 0.610288 -1.260675 32 1 0 -1.533110 -2.010458 1.066566 33 1 0 -0.325661 1.062643 1.190672 34 1 0 -1.757629 0.384257 1.998662 35 1 0 -0.131897 -2.136177 -1.652797 36 1 0 -1.793276 -2.674778 -1.331659 37 1 0 -0.425622 -3.513258 -0.573118 38 1 0 -0.982797 1.221686 -1.282182 39 1 0 -2.686380 0.073357 -2.519583 40 1 0 -5.988964 -1.258449 0.924603 41 1 0 -5.090389 -0.211655 -3.151035 42 1 0 -3.680325 2.036186 2.223595 43 1 0 3.092515 -1.211511 3.240729 44 1 0 -2.899696 4.326585 -1.167904 45 1 0 5.136748 -1.027070 2.238919 46 1 0 3.053111 -0.047978 -1.391016 47 1 0 7.263234 -0.324665 1.220535 48 1 0 5.199519 0.650259 -2.431906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452886 0.000000 3 F 8.767650 4.686025 0.000000 4 O 4.547714 4.266718 6.301379 0.000000 5 N 4.997598 3.461869 6.049726 2.945480 0.000000 6 N 2.562240 5.331762 8.686301 3.058557 4.817153 7 N 5.871282 4.590773 6.344609 2.788996 1.350754 8 N 7.092793 4.634124 5.844910 4.735635 2.188272 9 N 9.345770 12.812494 15.675548 9.418705 11.081762 10 C 3.816144 2.888600 5.669383 1.408746 2.451628 11 C 2.840621 3.109055 6.372109 2.395387 3.814055 12 C 3.593301 2.914310 6.359771 2.408548 1.444590 13 C 4.996975 2.372321 4.137746 2.423418 2.826666 14 C 3.952993 4.118312 6.392405 2.827046 4.996764 15 C 1.749536 4.155768 7.833076 2.984093 4.292269 16 C 5.232864 1.353910 3.594695 3.737552 3.327702 17 C 6.231571 3.618599 3.615714 2.750978 3.592649 18 C 2.537014 6.252730 9.942875 4.299261 5.633995 19 C 6.551836 2.338719 2.347703 4.868874 4.352525 20 C 7.391877 4.115466 2.358335 4.139837 4.560821 21 C 5.881479 3.506309 5.730470 4.167987 1.341010 22 C 1.712837 6.010702 10.141126 5.041565 5.806977 23 C 7.503219 3.595662 1.342395 4.996711 4.855589 24 C 3.976148 7.620643 11.077246 5.079142 6.597254 25 C 7.016826 5.117195 6.189933 3.987973 2.087327 26 C 4.703833 8.723747 12.392777 6.454031 7.748699 27 C 4.966364 8.022763 10.982543 4.779185 6.653684 28 C 6.078106 9.991562 13.480092 7.369145 8.768156 29 C 6.285210 9.383326 12.189823 5.950011 7.813406 30 C 6.759991 10.290604 13.390564 7.155385 8.799403 31 C 8.184695 11.676766 14.637279 8.379280 10.038757 32 H 2.797999 2.365532 6.089273 3.310684 4.052772 33 H 3.244616 3.882688 7.411082 2.563980 2.075269 34 H 3.288597 2.291421 6.382913 3.356630 2.058563 35 H 4.399777 4.965000 6.935392 2.530306 5.179593 36 H 4.823039 3.928786 5.458474 3.121411 5.120429 37 H 3.894050 4.640623 7.088632 3.852961 5.911015 38 H 5.146532 4.565461 6.342200 0.976595 2.466883 39 H 6.425173 4.495071 4.501773 2.331049 3.837677 40 H 6.969908 2.577568 2.611209 5.841590 5.041140 41 H 8.344658 5.199842 2.600712 4.762072 5.373695 42 H 5.776245 3.081591 5.749279 4.832803 2.128769 43 H 2.449882 6.821198 11.103380 6.074849 6.609605 44 H 7.959396 6.118108 6.626067 4.580503 3.128480 45 H 4.436727 8.711991 12.649778 6.960784 8.007793 46 H 4.891741 7.387417 10.044849 3.840787 5.972909 47 H 6.782400 10.859659 14.482988 8.413228 9.688007 48 H 7.108958 9.850749 12.290631 6.105535 8.109355 6 7 8 9 10 6 N 0.000000 7 N 5.115668 0.000000 8 N 6.981983 2.255554 0.000000 9 N 7.602556 10.700213 12.814718 0.000000 10 C 3.189575 2.945326 4.382542 10.303535 0.000000 11 C 2.483225 4.439500 5.824852 10.024041 1.556606 12 C 3.566697 2.419261 3.596650 10.374788 1.549764 13 C 4.630429 3.311067 4.124402 11.730207 1.531776 14 C 3.005044 5.364704 6.864722 10.068709 2.546542 15 C 1.297274 4.891862 6.462455 8.861108 2.528812 16 C 5.500115 4.148873 4.291649 12.855197 2.570362 17 C 5.439920 3.595641 4.421878 12.083089 2.544660 18 C 1.375694 5.980787 7.789522 6.859290 4.380741 19 C 6.831275 5.039342 4.739230 14.143524 3.860835 20 C 6.782256 4.582281 4.857074 13.432894 3.839767 21 C 6.061055 2.199272 1.323770 12.349640 3.506753 22 C 2.314760 6.420354 7.939405 7.768476 4.752183 23 C 7.360153 5.196213 4.986147 14.382434 4.327006 24 C 2.448655 6.705448 8.672515 5.391796 5.482105 25 C 6.429304 1.323591 1.353525 11.824140 4.039088 26 C 3.734202 7.908247 9.795627 4.832202 6.780003 27 C 2.827393 6.486668 8.621584 4.832914 5.525244 28 C 4.869549 8.768282 10.737704 3.509674 7.874095 29 C 4.211443 7.505618 9.674298 3.510245 6.818545 30 C 5.062957 8.590922 10.684847 2.592155 7.893577 31 C 6.457520 9.724635 11.835951 1.163444 9.209608 32 H 3.327851 4.925836 5.932023 10.929539 2.141597 33 H 2.992942 2.716770 4.209550 9.405602 2.165006 34 H 4.015061 3.298663 3.917696 11.035762 2.202776 35 H 2.762813 5.291180 7.050612 9.266471 2.818198 36 H 4.038917 5.459144 6.747145 11.019757 2.762683 37 H 3.252889 6.374528 7.829567 10.139320 3.496986 38 H 3.750710 1.947448 4.036117 9.608115 1.929596 39 H 5.197542 3.502233 4.758505 11.355935 2.708096 40 H 7.575847 5.863067 5.266043 15.001964 4.724529 41 H 7.518173 5.173441 5.463212 13.820388 4.711367 42 H 6.397294 3.227014 2.153794 12.961180 3.907136 43 H 3.358523 7.254950 8.678328 7.738587 5.765281 44 H 7.141986 2.102542 2.149404 12.012505 4.873283 45 H 4.093099 8.332310 10.071245 5.636284 7.081648 46 H 2.451304 5.715877 7.904409 5.654291 4.731445 47 H 5.836502 9.731235 11.642368 3.490231 8.860304 48 H 4.845444 7.631422 9.849752 3.491241 7.142295 11 12 13 14 15 11 C 0.000000 12 C 2.547125 0.000000 13 C 2.520315 2.520736 0.000000 14 C 1.529698 3.905211 3.062280 0.000000 15 C 1.502694 2.889902 3.853980 2.489107 0.000000 16 C 3.164231 3.069830 1.395283 3.832784 4.486126 17 C 3.558496 3.637066 1.395871 3.608691 4.889102 18 C 3.664869 4.398399 5.859699 4.277551 2.217125 19 C 4.446110 4.371006 2.449778 4.856001 5.828108 20 C 4.738370 4.793898 2.440164 4.673184 6.150174 21 C 4.802730 2.524014 3.400999 5.991163 5.398517 22 C 3.912936 4.499902 6.152766 4.781259 2.437307 23 C 5.073441 5.064080 2.795364 5.185034 6.520782 24 C 4.923829 5.520225 6.980593 5.317562 3.577725 25 C 5.570004 3.465244 4.005284 6.469254 6.135630 26 C 6.153352 6.674886 8.286805 6.581630 4.721944 27 C 5.199020 5.751625 6.967635 5.365705 4.114727 28 C 7.343298 7.800167 9.380567 7.654216 5.969921 29 C 6.560534 7.023322 8.232841 6.632172 5.500253 30 C 7.521054 7.954830 9.359833 7.678995 6.297935 31 C 8.894280 9.277116 10.653504 8.982216 7.708262 32 H 1.094885 2.808245 2.636709 2.155368 2.114287 33 H 2.845448 1.092504 3.455434 4.186137 2.616875 34 H 2.744571 1.088817 2.862416 4.219299 3.071882 35 H 2.163387 4.185091 3.524492 1.090965 2.738410 36 H 2.169377 4.235827 2.688457 1.093197 3.441979 37 H 2.165201 4.704628 4.008756 1.093095 2.733606 38 H 3.225024 2.417524 2.704052 3.783899 3.728928 39 H 3.741939 3.882918 2.130761 3.608171 4.905132 40 H 5.163065 5.049837 3.426943 5.642449 6.478762 41 H 5.621012 5.706904 3.426510 5.376398 7.005201 42 H 4.967425 2.862565 3.709844 6.237517 5.564266 43 H 4.949817 5.360281 7.151411 5.831015 3.498339 44 H 6.419591 4.447977 4.797368 7.182882 6.978971 45 H 6.339188 6.864529 8.569276 6.881167 4.849037 46 H 4.544497 5.134325 6.106540 4.616374 3.707121 47 H 8.284995 8.713584 10.373292 8.625962 6.868288 48 H 7.025735 7.449354 8.471946 6.968197 6.134355 16 17 18 19 20 16 C 0.000000 17 C 2.374375 0.000000 18 C 6.618460 6.750678 0.000000 19 C 1.385761 2.786034 7.981562 0.000000 20 C 2.761786 1.391940 8.095498 2.428359 0.000000 21 C 3.434564 4.093736 6.834870 4.143270 4.713266 22 C 6.645985 7.241834 1.373323 8.008493 8.521984 23 C 2.370455 2.387764 8.612472 1.388760 1.387865 24 C 7.878421 7.708528 1.467775 9.230121 9.084401 25 C 4.597572 4.084383 7.277364 5.193328 4.731939 26 C 9.104631 9.075684 2.508287 10.471443 10.448438 27 C 8.049493 7.458366 2.478196 9.347178 8.833529 28 C 10.290418 10.055850 3.777523 11.647141 11.438811 29 C 9.365524 8.616938 3.758176 10.643024 9.977878 30 C 10.410704 9.854269 4.267174 11.728561 11.229228 31 C 11.750177 11.063113 5.695859 13.051175 12.425240 32 H 2.755181 3.852767 4.315563 3.987887 4.825667 33 H 4.123197 4.469123 3.606643 5.447040 5.719273 34 H 2.910360 4.163773 4.704627 4.191207 5.159111 35 H 4.555792 3.809381 4.073503 5.577758 4.969536 36 H 3.369438 2.982158 5.339486 4.155615 3.834297 37 H 4.557625 4.613400 4.324598 5.525944 5.569808 38 H 3.982337 2.869016 4.856845 5.030083 4.181218 39 H 3.354762 1.084363 6.523134 3.870339 2.149555 40 H 2.154360 3.869834 8.649455 1.083847 3.414571 41 H 3.846291 2.167091 8.856635 3.404236 1.084600 42 H 3.342127 4.593333 7.102826 3.976166 5.092506 43 H 7.564395 8.277632 2.219410 8.918586 9.546438 44 H 5.478318 4.609330 7.994163 5.953132 5.143155 45 H 9.244507 9.483760 2.740893 10.616509 10.832916 46 H 7.269607 6.484684 2.665098 8.521319 7.848242 47 H 11.232395 11.093451 4.655641 12.598833 12.475698 48 H 9.692350 8.685972 4.627897 10.911464 10.009673 21 22 23 24 25 21 C 0.000000 22 C 6.849150 0.000000 23 C 4.712171 8.832825 0.000000 24 C 7.853071 2.536592 9.743971 0.000000 25 C 2.089291 7.648320 5.228921 7.996327 0.000000 26 C 8.951387 3.030989 11.057897 1.403475 9.167960 27 C 7.971810 3.767666 9.667657 1.403513 7.759659 28 C 9.996765 4.412466 12.146769 2.425012 10.001324 29 C 9.126744 4.950889 10.890125 2.425715 8.722912 30 C 10.078702 5.212970 12.073997 2.799642 9.801656 31 C 11.313287 6.617971 13.333403 4.228353 10.886529 32 H 4.796759 4.234324 4.854006 5.688898 5.923822 33 H 3.248280 3.773083 6.102182 4.622263 3.889574 34 H 2.646283 4.489413 5.142920 5.971388 4.132369 35 H 6.303584 4.870092 5.723055 4.862002 6.451400 36 H 5.962180 5.803451 4.325302 6.374340 6.414330 37 H 6.875745 4.698882 5.949584 5.371513 7.496512 38 H 3.672807 5.579431 5.077744 5.533082 3.131807 39 H 4.559645 7.205208 3.375391 7.308647 4.110655 40 H 4.631549 8.527626 2.163935 9.963064 5.925851 41 H 5.525196 9.388585 2.146487 9.745616 5.210035 42 H 1.080771 6.915754 4.803277 8.239274 3.149200 43 H 7.579057 1.081173 9.805382 2.945876 8.441599 44 H 3.134550 8.478501 5.777004 8.576457 1.081182 45 H 9.133358 2.740174 11.321591 2.164333 9.574562 46 H 7.311339 4.027512 8.745740 2.147856 6.989529 47 H 10.881281 5.078189 13.147420 3.409886 10.945358 48 H 9.426927 5.892332 11.024931 3.410877 8.793463 26 27 28 29 30 26 C 0.000000 27 C 2.417893 0.000000 28 C 1.385758 2.792167 0.000000 29 C 2.792765 1.386334 2.430523 0.000000 30 C 2.411921 2.411374 1.403262 1.402344 0.000000 31 C 3.717373 3.717667 2.451729 2.451858 1.428711 32 H 6.810593 6.133360 8.076467 7.511691 8.385856 33 H 5.725963 4.896429 6.817757 6.135219 6.996292 34 H 7.016137 6.414817 8.234762 7.727288 8.551131 35 H 6.184388 4.659588 7.122203 5.839955 6.977270 36 H 7.659450 6.339286 8.713521 7.572992 8.678638 37 H 6.509949 5.576259 7.606786 6.820395 7.745036 38 H 6.872885 5.156145 7.718477 6.231390 7.442253 39 H 8.703040 6.879064 9.574044 7.943738 9.239522 40 H 11.147865 10.187186 12.372948 11.511037 12.542509 41 H 11.132648 9.362893 12.047384 10.425454 11.728675 42 H 9.272781 8.518926 10.400284 9.731939 10.611639 43 H 2.928962 4.310358 4.260650 5.311603 5.293027 44 H 9.750800 8.189356 10.475880 9.033982 10.150098 45 H 1.085343 3.406762 2.133808 3.877973 3.390513 46 H 3.396243 1.084751 3.876817 2.149636 3.399394 47 H 2.149607 3.877378 1.085242 3.412569 2.159548 48 H 3.878087 2.150670 3.412667 1.085344 2.158565 31 32 33 34 35 31 C 0.000000 32 H 9.784687 0.000000 33 H 8.310615 3.304132 0.000000 34 H 9.913762 2.579510 1.778648 0.000000 35 H 8.216730 3.061722 4.284310 4.725330 0.000000 36 H 9.953570 2.502097 4.741768 4.522167 1.775782 37 H 9.051183 2.484654 4.905081 4.855813 1.774355 38 H 8.606868 4.033140 2.563617 3.473556 3.483766 39 H 10.379311 4.304972 4.507513 4.623178 3.486939 40 H 13.892088 4.521095 6.126276 4.664362 6.458997 41 H 12.858982 5.803282 6.570912 6.162936 5.525861 42 H 11.894158 4.724889 3.642594 2.544843 6.710170 43 H 6.627199 5.173173 4.588948 5.254818 5.932827 44 H 11.140530 6.857006 4.779315 5.183957 7.047207 45 H 4.583346 6.843133 5.941686 7.041449 6.643356 46 H 4.598417 5.560977 4.394848 5.900844 3.817509 47 H 2.673108 8.957750 7.714716 9.082072 8.137910 48 H 2.673339 8.040337 6.619724 8.252430 6.065907 36 37 38 39 40 36 H 0.000000 37 H 1.774517 0.000000 38 H 3.980170 4.820053 0.000000 39 H 3.124267 4.665144 2.398336 0.000000 40 H 4.969961 6.186931 6.006886 4.954108 0.000000 41 H 4.499784 6.269473 4.734911 2.501844 4.302795 42 H 6.196287 7.015058 4.497838 5.228610 4.227507 43 H 6.849733 5.676333 6.556321 8.260007 9.372295 44 H 7.090138 8.242448 3.650748 4.467940 6.716753 45 H 7.968010 6.710338 7.409716 9.222560 11.205464 46 H 5.512809 4.977821 4.232310 5.850653 9.412038 47 H 9.698304 8.514859 8.755103 10.636810 13.288352 48 H 7.820844 7.241007 6.314224 7.907459 11.836025 41 42 43 44 45 41 H 0.000000 42 H 5.993974 0.000000 43 H 10.431408 7.579807 0.000000 44 H 5.415493 4.166243 9.274328 0.000000 45 H 11.589255 9.334053 2.283972 10.239751 0.000000 46 H 8.333129 7.921383 4.775817 7.390703 4.298440 47 H 13.104785 11.240162 4.718324 11.429082 2.460168 48 H 10.350954 10.121567 6.331228 8.983894 4.963263 46 47 48 46 H 0.000000 47 H 4.962045 0.000000 48 H 2.485570 4.306939 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866085 0.0628562 0.0602199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6030962960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5488166944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000033 -0.000017 0.000023 Rot= 1.000000 -0.000018 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1336 231. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097953 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003215 -0.000005910 -0.000004269 2 9 0.000005368 0.000000895 0.000000199 3 9 -0.000009576 0.000000130 -0.000000662 4 8 -0.000000388 0.000002361 -0.000005632 5 7 -0.000009079 0.000013262 0.000017800 6 7 -0.000005868 0.000000350 0.000007400 7 7 -0.000002153 -0.000004123 -0.000001218 8 7 0.000004074 -0.000000550 0.000000913 9 7 -0.000012148 0.000009049 0.000008824 10 6 -0.000007790 -0.000005562 0.000005502 11 6 0.000005261 0.000006860 -0.000004007 12 6 0.000000256 -0.000005563 -0.000006415 13 6 -0.000001787 -0.000000275 -0.000000445 14 6 -0.000001130 0.000000597 0.000004137 15 6 0.000004715 0.000002805 -0.000006206 16 6 0.000011281 0.000000805 0.000001616 17 6 0.000003455 0.000000830 0.000004907 18 6 0.000008359 0.000004050 0.000000951 19 6 -0.000015111 0.000000147 -0.000011444 20 6 -0.000005903 -0.000001083 0.000000394 21 6 0.000007106 -0.000010438 -0.000005782 22 6 -0.000002185 -0.000003374 -0.000002493 23 6 0.000014304 0.000001248 0.000013107 24 6 -0.000002033 -0.000004125 -0.000007078 25 6 0.000004096 0.000001270 0.000004884 26 6 -0.000002357 0.000003502 -0.000010986 27 6 0.000000217 -0.000006253 0.000010683 28 6 -0.000008687 0.000001853 -0.000010564 29 6 0.000005154 0.000001615 0.000003225 30 6 -0.000004162 0.000007911 0.000008061 31 6 0.000019570 -0.000015425 -0.000025552 32 1 -0.000003722 0.000000240 0.000005442 33 1 0.000002905 -0.000001406 -0.000001016 34 1 -0.000002102 -0.000001635 0.000002008 35 1 -0.000001912 0.000001794 0.000001218 36 1 -0.000003001 -0.000000641 -0.000003953 37 1 0.000000742 -0.000002692 -0.000004259 38 1 0.000002243 0.000003649 0.000001177 39 1 -0.000000880 0.000002227 0.000001798 40 1 0.000003537 -0.000000090 0.000002687 41 1 -0.000000181 0.000001953 0.000003678 42 1 -0.000001556 -0.000001404 0.000004571 43 1 0.000001432 -0.000001654 -0.000002218 44 1 -0.000002500 0.000002099 0.000004414 45 1 0.000001075 -0.000001987 0.000001734 46 1 -0.000003071 0.000001053 -0.000003346 47 1 0.000000931 -0.000000087 -0.000002879 48 1 -0.000000016 0.000001723 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025552 RMS 0.000006014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023161 RMS 0.000003335 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= -1.97D-08 DEPred=-2.54D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 2.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00361 0.00473 0.00674 0.00717 Eigenvalues --- 0.01002 0.01017 0.01330 0.01513 0.01636 Eigenvalues --- 0.01712 0.01807 0.01832 0.01988 0.02049 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02179 0.02190 0.02197 0.02201 Eigenvalues --- 0.02220 0.02224 0.02243 0.02250 0.02261 Eigenvalues --- 0.02416 0.02425 0.02493 0.02506 0.02713 Eigenvalues --- 0.02762 0.03899 0.04392 0.04902 0.05173 Eigenvalues --- 0.05587 0.05660 0.05692 0.05903 0.06418 Eigenvalues --- 0.06767 0.07905 0.08500 0.09206 0.12727 Eigenvalues --- 0.14722 0.15780 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16085 0.16209 0.16305 0.16970 Eigenvalues --- 0.17366 0.19073 0.20432 0.21972 0.22316 Eigenvalues --- 0.22711 0.22884 0.23468 0.23952 0.24166 Eigenvalues --- 0.24363 0.24654 0.24776 0.24992 0.25002 Eigenvalues --- 0.25148 0.25208 0.25626 0.26018 0.27348 Eigenvalues --- 0.27662 0.29099 0.29345 0.29578 0.30859 Eigenvalues --- 0.32133 0.32853 0.33747 0.34225 0.34450 Eigenvalues --- 0.34457 0.34514 0.34696 0.34841 0.35329 Eigenvalues --- 0.35338 0.35350 0.35411 0.35453 0.35504 Eigenvalues --- 0.35586 0.35889 0.35892 0.36049 0.36066 Eigenvalues --- 0.36857 0.41197 0.41531 0.41658 0.42316 Eigenvalues --- 0.42843 0.43483 0.44908 0.45429 0.46121 Eigenvalues --- 0.46570 0.46695 0.47388 0.47519 0.47796 Eigenvalues --- 0.48138 0.48793 0.48910 0.50626 0.52188 Eigenvalues --- 0.52878 0.53437 0.55795 0.56600 0.60889 Eigenvalues --- 0.62564 0.65803 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.16472874D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37057 -0.09123 -0.41834 0.13900 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039614 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 0.00006 -0.00001 0.00005 3.30619 R2 3.23679 -0.00000 -0.00001 -0.00000 -0.00001 3.23678 R3 2.55852 0.00000 0.00002 -0.00000 0.00002 2.55854 R4 2.53676 0.00001 -0.00002 0.00001 -0.00001 2.53675 R5 2.66215 0.00001 -0.00004 0.00002 -0.00002 2.66213 R6 1.84550 0.00000 -0.00001 0.00001 -0.00000 1.84549 R7 2.55255 0.00000 -0.00001 0.00000 -0.00001 2.55254 R8 2.72988 0.00000 -0.00002 0.00002 -0.00000 2.72988 R9 2.53414 -0.00001 0.00000 -0.00001 -0.00001 2.53414 R10 2.45149 -0.00001 -0.00001 -0.00001 -0.00002 2.45147 R11 2.59968 0.00000 0.00003 0.00000 0.00003 2.59971 R12 2.50122 -0.00000 -0.00001 -0.00000 -0.00001 2.50122 R13 2.50156 0.00000 0.00000 -0.00000 -0.00000 2.50156 R14 2.55779 -0.00000 0.00002 -0.00001 0.00001 2.55780 R15 2.19859 -0.00001 0.00001 -0.00001 -0.00000 2.19859 R16 2.94156 -0.00000 0.00005 -0.00001 0.00004 2.94160 R17 2.92863 -0.00001 -0.00002 0.00001 -0.00001 2.92862 R18 2.89464 -0.00001 0.00000 0.00000 0.00000 2.89464 R19 2.89071 0.00000 -0.00001 0.00001 -0.00000 2.89071 R20 2.83968 0.00000 -0.00002 0.00000 -0.00002 2.83967 R21 2.06903 0.00001 -0.00001 0.00001 -0.00000 2.06903 R22 2.06453 0.00000 0.00000 0.00000 0.00001 2.06454 R23 2.05757 0.00000 -0.00000 0.00000 -0.00000 2.05756 R24 2.63670 -0.00001 -0.00002 -0.00001 -0.00003 2.63668 R25 2.63781 -0.00001 0.00002 -0.00000 0.00001 2.63783 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06584 0.00000 -0.00000 0.00001 0.00000 2.06585 R28 2.06565 0.00000 0.00000 0.00000 0.00001 2.06566 R29 2.61871 0.00001 0.00000 0.00001 0.00001 2.61872 R30 2.63039 0.00000 -0.00002 0.00000 -0.00001 2.63037 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59520 -0.00000 -0.00000 -0.00000 -0.00001 2.59520 R33 2.77369 -0.00000 -0.00001 -0.00000 -0.00001 2.77368 R34 2.62438 -0.00001 -0.00000 -0.00001 -0.00001 2.62436 R35 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00002 -0.00000 0.00002 2.62270 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04312 -0.00000 -0.00000 0.00000 0.00000 2.04312 R40 2.65218 -0.00001 0.00000 -0.00001 -0.00001 2.65218 R41 2.65226 -0.00001 -0.00000 -0.00001 -0.00001 2.65225 R42 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61870 -0.00000 0.00001 -0.00000 0.00001 2.61871 R44 2.05100 0.00000 -0.00001 0.00001 0.00000 2.05100 R45 2.61979 0.00001 0.00000 0.00000 0.00000 2.61980 R46 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R47 2.65178 -0.00001 -0.00001 -0.00001 -0.00001 2.65177 R48 2.05081 0.00000 -0.00001 0.00000 -0.00000 2.05081 R49 2.65005 -0.00001 0.00000 -0.00001 -0.00000 2.65004 R50 2.05100 -0.00000 -0.00001 0.00000 -0.00000 2.05100 R51 2.69987 0.00001 -0.00001 0.00001 0.00001 2.69988 A1 1.56175 0.00000 -0.00001 0.00001 -0.00001 1.56174 A2 1.86012 0.00000 0.00002 0.00001 0.00003 1.86015 A3 2.09149 -0.00001 -0.00002 0.00000 -0.00002 2.09147 A4 1.91250 0.00000 0.00001 0.00000 0.00001 1.91251 A5 2.26727 0.00000 0.00004 -0.00000 0.00004 2.26730 A6 1.95571 0.00000 0.00000 0.00001 0.00002 1.95572 A7 1.79085 -0.00000 0.00001 -0.00001 0.00001 1.79085 A8 1.79043 0.00000 0.00001 -0.00001 0.00001 1.79043 A9 1.87897 0.00000 0.00003 -0.00001 0.00002 1.87900 A10 1.90076 0.00000 -0.00001 0.00003 0.00002 1.90078 A11 1.93618 0.00000 -0.00002 0.00003 0.00001 1.93619 A12 1.92271 -0.00000 0.00001 -0.00006 -0.00004 1.92266 A13 1.90909 0.00000 -0.00001 -0.00001 -0.00002 1.90907 A14 1.91587 -0.00000 0.00000 0.00001 0.00001 1.91588 A15 1.94074 -0.00000 -0.00001 0.00001 -0.00000 1.94074 A16 1.94586 0.00000 -0.00000 -0.00002 -0.00002 1.94584 A17 1.85772 0.00000 -0.00001 -0.00001 -0.00002 1.85770 A18 1.92570 0.00000 -0.00001 0.00001 0.00001 1.92571 A19 1.90756 0.00000 0.00001 0.00001 0.00002 1.90758 A20 1.88384 -0.00000 0.00003 -0.00001 0.00001 1.88385 A21 1.91760 0.00001 -0.00006 0.00008 0.00003 1.91763 A22 1.90197 -0.00000 -0.00001 0.00000 -0.00001 1.90196 A23 1.88269 -0.00000 0.00005 -0.00004 0.00000 1.88269 A24 1.89912 -0.00000 -0.00001 0.00000 -0.00001 1.89911 A25 1.95499 -0.00000 0.00005 -0.00004 0.00000 1.95500 A26 1.90684 0.00000 -0.00002 -0.00000 -0.00002 1.90682 A27 2.14273 -0.00001 0.00005 -0.00002 0.00003 2.14275 A28 2.10587 0.00001 -0.00003 0.00002 -0.00001 2.10585 A29 2.03455 0.00000 -0.00002 0.00000 -0.00001 2.03454 A30 1.92257 -0.00000 0.00002 -0.00002 -0.00000 1.92257 A31 1.92855 0.00000 -0.00000 0.00002 0.00001 1.92856 A32 1.92288 0.00000 -0.00001 0.00003 0.00001 1.92289 A33 1.89866 -0.00000 -0.00000 -0.00001 -0.00001 1.89865 A34 1.89655 -0.00000 0.00000 -0.00001 -0.00001 1.89654 A35 1.89396 -0.00000 -0.00000 -0.00001 -0.00001 1.89396 A36 1.98365 -0.00000 -0.00000 -0.00001 -0.00001 1.98364 A37 2.12121 0.00000 -0.00004 0.00000 -0.00003 2.12118 A38 2.17826 0.00000 0.00004 0.00001 0.00005 2.17831 A39 2.08189 -0.00001 0.00000 -0.00001 -0.00001 2.08188 A40 2.04582 0.00001 -0.00002 0.00001 -0.00001 2.04581 A41 2.15545 -0.00000 0.00002 0.00000 0.00002 2.15546 A42 2.13210 -0.00000 0.00001 -0.00001 0.00000 2.13210 A43 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 A44 2.09358 0.00000 -0.00000 0.00001 0.00000 2.09359 A45 2.00208 -0.00000 -0.00001 -0.00001 -0.00002 2.00206 A46 2.07444 -0.00000 -0.00001 -0.00001 -0.00001 2.07443 A47 2.20658 0.00001 0.00002 0.00001 0.00003 2.20661 A48 2.04866 -0.00000 0.00000 -0.00001 -0.00000 2.04865 A49 2.11149 -0.00000 0.00000 -0.00001 -0.00001 2.11149 A50 2.12303 0.00000 -0.00001 0.00002 0.00001 2.12304 A51 2.06650 0.00000 0.00001 -0.00000 0.00001 2.06651 A52 2.12244 -0.00000 0.00000 -0.00000 0.00000 2.12244 A53 2.09424 0.00000 -0.00001 0.00000 -0.00001 2.09423 A54 1.92693 -0.00000 -0.00001 0.00000 -0.00001 1.92693 A55 2.14124 0.00000 -0.00003 0.00001 -0.00002 2.14122 A56 2.21498 -0.00000 0.00004 -0.00001 0.00003 2.21501 A57 1.92157 -0.00000 0.00002 -0.00000 0.00002 1.92159 A58 2.10921 0.00000 -0.00003 0.00001 -0.00002 2.10918 A59 2.25234 0.00000 0.00000 -0.00000 0.00000 2.25234 A60 2.06881 0.00000 0.00002 -0.00000 0.00002 2.06882 A61 2.08527 -0.00000 0.00000 -0.00001 -0.00000 2.08527 A62 2.12911 0.00000 -0.00002 0.00001 -0.00001 2.12909 A63 2.12477 0.00000 0.00001 0.00000 0.00001 2.12478 A64 2.08244 0.00000 -0.00001 0.00001 0.00000 2.08244 A65 2.07597 -0.00000 -0.00001 -0.00001 -0.00002 2.07596 A66 2.00385 -0.00000 -0.00002 0.00001 -0.00001 2.00384 A67 2.12238 0.00000 0.00001 0.00001 0.00001 2.12239 A68 2.15693 -0.00000 0.00001 -0.00001 -0.00000 2.15693 A69 2.10803 0.00000 0.00000 0.00000 0.00001 2.10803 A70 2.09947 -0.00000 0.00001 0.00000 0.00001 2.09948 A71 2.07562 -0.00000 -0.00001 -0.00000 -0.00001 2.07560 A72 2.10827 0.00000 0.00001 0.00000 0.00001 2.10829 A73 2.07339 -0.00000 -0.00002 0.00001 -0.00001 2.07338 A74 2.10151 -0.00000 0.00001 -0.00001 -0.00000 2.10151 A75 2.08945 0.00000 -0.00000 0.00001 0.00001 2.08945 A76 2.10165 -0.00000 0.00001 -0.00001 -0.00000 2.10164 A77 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A78 2.08909 0.00000 -0.00001 0.00000 -0.00000 2.08909 A79 2.10241 -0.00000 0.00001 -0.00000 0.00001 2.10242 A80 2.09168 -0.00000 -0.00000 -0.00000 -0.00001 2.09167 A81 2.09553 -0.00001 0.00000 -0.00001 -0.00001 2.09552 A82 2.09317 0.00001 -0.00001 0.00001 -0.00000 2.09317 A83 2.09448 0.00000 0.00001 0.00000 0.00001 2.09449 A84 3.14146 -0.00001 0.00010 -0.00014 -0.00004 3.14142 A85 3.14153 -0.00002 0.00009 -0.00074 -0.00065 3.14089 D1 0.00515 0.00000 -0.00000 0.00003 0.00003 0.00518 D2 -3.12542 0.00000 0.00003 0.00001 0.00004 -3.12538 D3 -0.00445 -0.00000 0.00002 -0.00004 -0.00003 -0.00447 D4 3.12580 -0.00000 0.00006 -0.00001 0.00005 3.12585 D5 -2.85193 0.00000 0.00014 0.00006 0.00020 -2.85172 D6 -0.76746 0.00000 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-3.12143 D61 1.06340 0.00000 0.00002 -0.00002 0.00000 1.06340 D62 -1.02931 -0.00000 0.00004 -0.00004 -0.00001 -1.02931 D63 1.87975 0.00000 0.00004 0.00021 0.00026 1.88001 D64 -1.24955 0.00000 0.00008 0.00018 0.00026 -1.24928 D65 -2.23788 0.00000 0.00002 0.00022 0.00024 -2.23764 D66 0.91601 0.00000 0.00006 0.00019 0.00025 0.91626 D67 -0.15458 0.00000 0.00004 0.00024 0.00028 -0.15430 D68 2.99931 0.00000 0.00008 0.00021 0.00029 2.99959 D69 -0.00652 0.00000 0.00001 0.00003 0.00004 -0.00648 D70 3.12695 0.00000 0.00003 -0.00001 0.00002 3.12697 D71 -3.13801 0.00000 0.00000 0.00003 0.00003 -3.13798 D72 -0.00455 0.00000 0.00002 -0.00001 0.00001 -0.00454 D73 -3.12920 -0.00000 -0.00003 -0.00001 -0.00003 -3.12923 D74 0.01908 -0.00000 -0.00002 -0.00002 -0.00004 0.01904 D75 0.00253 -0.00000 -0.00002 -0.00000 -0.00002 0.00251 D76 -3.13238 -0.00000 -0.00001 -0.00002 -0.00003 -3.13241 D77 3.13661 -0.00000 0.00001 -0.00002 -0.00001 3.13660 D78 -0.00255 -0.00000 0.00001 -0.00002 -0.00001 -0.00256 D79 0.00299 0.00000 -0.00001 0.00001 0.00001 0.00299 D80 -3.13617 0.00000 -0.00001 0.00002 0.00001 -3.13616 D81 0.00087 0.00000 0.00000 0.00002 0.00002 0.00088 D82 -3.14093 -0.00000 0.00001 -0.00000 0.00001 -3.14093 D83 3.13564 0.00000 -0.00000 0.00003 0.00002 3.13567 D84 -0.00616 0.00000 0.00001 0.00001 0.00001 -0.00614 D85 0.00314 0.00000 -0.00002 0.00004 0.00002 0.00316 D86 -3.12591 -0.00000 -0.00007 0.00001 -0.00006 -3.12597 D87 3.13010 0.00000 0.00002 0.00003 0.00005 3.13015 D88 0.00105 0.00000 -0.00003 -0.00001 -0.00003 0.00102 D89 -2.96368 -0.00000 -0.00038 -0.00017 -0.00055 -2.96423 D90 0.18005 -0.00000 -0.00040 -0.00013 -0.00052 0.17952 D91 0.19308 -0.00000 -0.00043 -0.00015 -0.00058 0.19251 D92 -2.94637 -0.00000 -0.00044 -0.00011 -0.00055 -2.94693 D93 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D94 0.00073 -0.00000 -0.00001 0.00000 -0.00001 0.00072 D95 -0.00178 -0.00000 0.00000 -0.00001 -0.00000 -0.00179 D96 3.13987 -0.00000 -0.00001 -0.00000 -0.00001 3.13986 D97 3.13908 -0.00000 -0.00000 -0.00001 -0.00001 3.13907 D98 -0.00257 -0.00000 0.00001 -0.00001 -0.00000 -0.00258 D99 -0.00231 0.00000 -0.00001 0.00001 0.00000 -0.00231 D100 3.13922 0.00000 0.00000 0.00001 0.00001 3.13923 D101 -3.13128 0.00000 -0.00004 0.00002 -0.00001 -3.13129 D102 0.02335 0.00000 -0.00006 0.00001 -0.00005 0.02330 D103 0.00819 -0.00000 -0.00002 -0.00002 -0.00004 0.00815 D104 -3.12037 -0.00000 -0.00004 -0.00004 -0.00008 -3.12045 D105 3.13299 -0.00000 0.00003 -0.00002 0.00001 3.13300 D106 -0.00503 -0.00000 0.00003 -0.00002 0.00001 -0.00502 D107 -0.00652 0.00000 0.00001 0.00002 0.00003 -0.00649 D108 3.13863 0.00000 0.00002 0.00002 0.00004 3.13867 D109 -0.00434 -0.00000 0.00001 0.00000 0.00001 -0.00433 D110 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D111 3.12439 0.00000 0.00003 0.00002 0.00005 3.12444 D112 -0.01078 0.00000 0.00003 0.00001 0.00004 -0.01074 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13831 -0.00000 -0.00001 -0.00000 -0.00001 -3.13833 D115 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D116 -0.00034 -0.00000 -0.00001 -0.00000 -0.00002 -0.00036 D117 -0.00127 0.00000 0.00001 0.00002 0.00003 -0.00125 D118 -3.14005 0.00000 -0.00000 0.00003 0.00002 -3.14002 D119 3.13393 0.00000 0.00001 0.00002 0.00004 3.13397 D120 -0.00484 0.00000 0.00001 0.00003 0.00003 -0.00481 D121 0.00291 -0.00000 -0.00001 -0.00002 -0.00003 0.00288 D122 -3.14150 -0.00000 -0.00000 -0.00003 -0.00003 -3.14153 D123 -3.14090 -0.00000 0.00000 -0.00002 -0.00002 -3.14092 D124 -0.00213 -0.00000 0.00001 -0.00002 -0.00001 -0.00214 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002099 0.000006 NO RMS Displacement 0.000396 0.000004 NO Predicted change in Energy=-1.563433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759241 -1.637592 2.626618 2 9 0 -3.561756 -1.007124 1.754987 3 9 0 -6.954904 -0.904592 -1.475330 4 8 0 -0.770001 0.271279 -1.207559 5 7 0 -2.133693 1.985838 0.761340 6 7 0 1.555052 -1.070598 0.258009 7 7 0 -1.852134 2.695625 -0.352863 8 7 0 -3.721478 3.486003 0.631186 9 7 0 8.609742 0.936963 -1.742034 10 6 0 -1.496830 -0.217712 -0.104316 11 6 0 -0.873930 -1.584879 0.303033 12 6 0 -1.376746 0.793280 1.064116 13 6 0 -2.971635 -0.418682 -0.466128 14 6 0 -0.802300 -2.537856 -0.891404 15 6 0 0.487952 -1.409269 0.913363 16 6 0 -3.934112 -0.797668 0.470239 17 6 0 -3.418324 -0.213484 -1.772588 18 6 0 2.654075 -0.966300 1.078889 19 6 0 -5.274735 -0.967414 0.163206 20 6 0 -4.753349 -0.372960 -2.132806 21 6 0 -3.255031 2.459143 1.324262 22 6 0 2.409415 -1.236762 2.402898 23 6 0 -5.661450 -0.747493 -1.152362 24 6 0 3.940949 -0.572456 0.493067 25 6 0 -2.832986 3.583749 -0.385217 26 6 0 5.138091 -0.648800 1.221597 27 6 0 3.979355 -0.104185 -0.829462 28 6 0 6.340475 -0.260222 0.652724 29 6 0 5.176466 0.285555 -1.409942 30 6 0 6.364694 0.210638 -0.668954 31 6 0 7.602092 0.610650 -1.260616 32 1 0 -1.533238 -2.010568 1.066495 33 1 0 -0.325461 1.062349 1.190507 34 1 0 -1.757466 0.384139 1.998555 35 1 0 -0.132045 -2.136460 -1.652879 36 1 0 -1.793459 -2.674936 -1.331742 37 1 0 -0.425868 -3.513511 -0.573190 38 1 0 -0.982612 1.221515 -1.282269 39 1 0 -2.686501 0.073211 -2.519637 40 1 0 -5.988999 -1.258238 0.924764 41 1 0 -5.090544 -0.211733 -3.150971 42 1 0 -3.680040 2.036253 2.223484 43 1 0 3.092426 -1.212106 3.240648 44 1 0 -2.898776 4.326988 -1.167663 45 1 0 5.136535 -1.026143 2.239232 46 1 0 3.053065 -0.048757 -1.391249 47 1 0 7.262949 -0.323554 1.220858 48 1 0 5.199424 0.649697 -2.432115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452892 0.000000 3 F 8.767628 4.686034 0.000000 4 O 4.547887 4.266718 6.301380 0.000000 5 N 4.997757 3.461866 6.049905 2.945494 0.000000 6 N 2.562246 5.331669 8.686275 3.058496 4.816844 7 N 5.871401 4.590881 6.345058 2.789081 1.350748 8 N 7.092941 4.634288 5.845492 4.735679 2.188263 9 N 9.345792 12.812260 15.675480 9.418513 11.080994 10 C 3.816270 2.888614 5.669396 1.408736 2.451650 11 C 2.840612 3.109080 6.372096 2.395414 3.814062 12 C 3.593464 2.914279 6.359827 2.408554 1.444589 13 C 4.997025 2.372311 4.137756 2.423419 2.826755 14 C 3.952894 4.118388 6.392421 2.827054 4.996796 15 C 1.749563 4.155741 7.833049 2.984124 4.292189 16 C 5.232877 1.353919 3.594698 3.737546 3.327785 17 C 6.231625 3.618594 3.615714 2.750976 3.592783 18 C 2.537024 6.252625 9.942852 4.299272 5.633709 19 C 6.551825 2.338727 2.347704 4.868879 4.352656 20 C 7.391891 4.115457 2.358336 4.139829 4.560987 21 C 5.881645 3.506367 5.730749 4.168002 1.341007 22 C 1.712830 6.010607 10.141077 5.041654 5.806866 23 C 7.503215 3.595664 1.342390 4.996720 4.855762 24 C 3.976156 7.620496 11.077207 5.079081 6.596826 25 C 7.016954 5.117390 6.190618 3.988058 2.087324 26 C 4.703841 8.723545 12.392715 6.453906 7.748032 27 C 4.966383 8.022657 10.982523 4.779154 6.653435 28 C 6.078123 9.991347 13.480019 7.368990 8.767445 29 C 6.285235 9.383193 12.189785 5.949927 7.813056 30 C 6.760019 10.290425 13.390507 7.155253 8.798844 31 C 8.184729 11.676582 14.637219 8.379137 10.038175 32 H 2.797956 2.365546 6.089213 3.310691 4.052768 33 H 3.244791 3.882649 7.411144 2.564006 2.075264 34 H 3.288719 2.291375 6.382951 3.356634 2.058564 35 H 4.399700 4.965064 6.935446 2.530317 5.179613 36 H 4.822963 3.928914 5.458502 3.121389 5.120504 37 H 3.893884 4.640708 7.088626 3.852983 5.911047 38 H 5.146644 4.565494 6.342386 0.976593 2.466884 39 H 6.425257 4.495064 4.501771 2.331041 3.837780 40 H 6.969861 2.577564 2.611224 5.841589 5.041242 41 H 8.344675 5.199833 2.600704 4.762063 5.373869 42 H 5.776406 3.081497 5.749307 4.832754 2.128754 43 H 2.449861 6.821095 11.103326 6.074974 6.609548 44 H 7.959514 6.118347 6.626934 4.580617 3.128480 45 H 4.436738 8.711781 12.649729 6.960664 8.007022 46 H 4.891756 7.387362 10.044847 3.840833 5.972911 47 H 6.782409 10.859411 14.482899 8.413045 9.687173 48 H 7.108987 9.850642 12.290603 6.105470 8.109132 6 7 8 9 10 6 N 0.000000 7 N 5.115322 0.000000 8 N 6.981665 2.255548 0.000000 9 N 7.602574 10.699231 12.813617 0.000000 10 C 3.189464 2.945429 4.382639 10.303311 0.000000 11 C 2.483237 4.439572 5.824951 10.024073 1.556625 12 C 3.566411 2.419244 3.596659 10.374250 1.549761 13 C 4.630364 3.311347 4.124673 11.730047 1.531779 14 C 3.005180 5.364839 6.864893 10.068986 2.546556 15 C 1.297262 4.891777 6.462400 8.861118 2.528802 16 C 5.500041 4.149123 4.291963 12.855014 2.570370 17 C 5.439894 3.596038 4.422244 12.082999 2.544659 18 C 1.375708 5.980428 7.789166 6.859300 4.380682 19 C 6.831225 5.039681 4.739677 14.143384 3.860853 20 C 6.782228 4.582735 4.857572 13.432826 3.839764 21 C 6.060765 2.199271 1.323770 12.348768 3.506802 22 C 2.314756 6.420178 7.939226 7.768501 4.752193 23 C 7.360125 5.196648 4.986685 14.382351 4.327023 24 C 2.448653 6.704905 8.671964 5.391814 5.481985 25 C 6.428963 1.323587 1.353532 11.822963 4.039223 26 C 3.734245 7.907424 9.794751 4.832196 6.779828 27 C 2.827330 6.486319 8.621239 4.832936 5.525154 28 C 4.869577 8.767387 10.736739 3.509657 7.873898 29 C 4.211395 7.505136 9.673804 3.510272 6.818418 30 C 5.062952 8.590188 10.684065 2.592159 7.893407 31 C 6.457516 9.723864 11.835110 1.163444 9.209430 32 H 3.327871 4.925903 5.932131 10.929585 2.141601 33 H 2.992548 2.716673 4.209498 9.404965 2.165001 34 H 4.014790 3.298650 3.917728 11.035245 2.202776 35 H 2.762943 5.291294 7.050750 9.266754 2.818205 36 H 4.039026 5.459356 6.747408 11.020016 2.762700 37 H 3.253115 6.374648 7.829735 10.139782 3.497011 38 H 3.750464 1.947528 4.036162 9.607582 1.929603 39 H 5.197537 3.502590 4.758783 11.355873 2.708086 40 H 7.575782 5.863362 5.266465 15.001799 4.724540 41 H 7.518161 5.173920 5.463727 13.820364 4.711361 42 H 6.397015 3.227007 2.153811 12.960421 3.907098 43 H 3.358523 7.254816 8.678180 7.738630 5.765316 44 H 7.141643 2.102547 2.149407 12.011168 4.873444 45 H 4.093194 8.331387 10.070237 5.636260 7.081477 46 H 2.451174 5.715842 7.904379 5.654322 4.731415 47 H 5.836544 9.730199 11.641223 3.490198 8.860081 48 H 4.845372 7.631092 9.849413 3.491276 7.142189 11 12 13 14 15 11 C 0.000000 12 C 2.547098 0.000000 13 C 2.520315 2.520748 0.000000 14 C 1.529698 3.905190 3.062315 0.000000 15 C 1.502686 2.889817 3.853959 2.489105 0.000000 16 C 3.164233 3.069841 1.395269 3.832828 4.486097 17 C 3.558492 3.637102 1.395878 3.608707 4.889093 18 C 3.664889 4.398165 5.859656 4.277659 2.217139 19 C 4.446110 4.371042 2.449783 4.856044 5.828082 20 C 4.738348 4.793941 2.440166 4.673183 6.150148 21 C 4.802777 2.524032 3.401130 5.991249 5.398460 22 C 3.912924 4.499824 6.152744 4.781253 2.437312 23 C 5.073434 5.064133 2.795378 5.185059 6.520760 24 C 4.923838 5.519892 6.980510 5.317703 3.577722 25 C 5.570125 3.465244 4.005649 6.469463 6.135565 26 C 6.153407 6.674391 8.286678 6.581912 4.721982 27 C 5.198978 5.751425 6.967580 5.365707 4.114678 28 C 7.343340 7.799654 9.380422 7.654487 5.969947 29 C 6.560495 7.023057 8.232757 6.632207 5.500212 30 C 7.521059 7.954426 9.359713 7.679161 6.297930 31 C 8.894285 9.276706 10.653377 8.982384 7.708259 32 H 1.094884 2.808213 2.636669 2.155382 2.114289 33 H 2.845390 1.092508 3.455449 4.186072 2.616742 34 H 2.744533 1.088816 2.862410 4.219273 3.071784 35 H 2.163383 4.185059 3.524544 1.090965 2.738395 36 H 2.169388 4.235836 2.688507 1.093199 3.441983 37 H 2.165213 4.704613 4.008785 1.093098 2.733632 38 H 3.225034 2.417489 2.704171 3.783934 3.728858 39 H 3.741943 3.882943 2.130765 3.608188 4.905139 40 H 5.163058 5.049854 3.426940 5.642493 6.478721 41 H 5.620988 5.706953 3.426512 5.376386 7.005179 42 H 4.967391 2.862565 3.709792 6.237498 5.564188 43 H 4.949800 5.360257 7.151402 5.830983 3.498344 44 H 6.419744 4.447978 4.797795 7.183147 6.978914 45 H 6.339302 6.863966 8.569154 6.881564 4.849128 46 H 4.544398 5.134303 6.106529 4.616199 3.707025 47 H 8.285056 8.712991 10.373123 8.626299 6.868327 48 H 7.025667 7.449178 8.471879 6.968140 6.134292 16 17 18 19 20 16 C 0.000000 17 C 2.374359 0.000000 18 C 6.618391 6.750680 0.000000 19 C 1.385768 2.786031 7.981510 0.000000 20 C 2.761769 1.391934 8.095490 2.428351 0.000000 21 C 3.434723 4.093908 6.834574 4.143495 4.713500 22 C 6.645924 7.241845 1.373320 8.008429 8.521968 23 C 2.370453 2.387773 8.612451 1.388752 1.387874 24 C 7.878314 7.708499 1.467769 9.230040 9.084372 25 C 4.597944 4.084899 7.276976 5.193841 4.732589 26 C 9.104481 9.075621 2.508289 10.471326 10.448383 27 C 8.049416 7.458357 2.478188 9.347124 8.833519 28 C 10.290252 10.055769 3.777527 11.647010 11.438741 29 C 9.365419 8.616900 3.758175 10.642947 9.977845 30 C 10.410565 9.854204 4.267182 11.728453 11.229173 31 C 11.750031 11.063042 5.695870 13.051063 12.425181 32 H 2.755149 3.852720 4.315581 3.987844 4.825598 33 H 4.123204 4.469171 3.606315 5.447073 5.719328 34 H 2.910361 4.163787 4.704377 4.191227 5.159133 35 H 4.555843 3.809435 4.073610 5.577821 4.969578 36 H 3.369520 2.982160 5.339582 4.155693 3.834285 37 H 4.557666 4.613407 4.324777 5.525975 5.569789 38 H 3.982428 2.869203 4.856655 5.030221 4.181413 39 H 3.354747 1.084363 6.523168 3.870336 2.149551 40 H 2.154362 3.869830 8.649376 1.083846 3.414569 41 H 3.846273 2.167086 8.856648 3.404225 1.084599 42 H 3.342084 4.593300 7.102565 3.976156 5.092500 43 H 7.564334 8.277660 2.219408 8.918515 9.546431 44 H 5.478753 4.609962 7.993750 5.953745 5.143972 45 H 9.244359 9.483709 2.740910 10.616397 10.832874 46 H 7.269570 6.484708 2.665082 8.521297 7.848255 47 H 11.232203 11.093351 4.655642 12.598679 12.475613 48 H 9.692265 8.685945 4.627894 10.911404 10.009650 21 22 23 24 25 21 C 0.000000 22 C 6.849023 0.000000 23 C 4.712434 8.832786 0.000000 24 C 7.852618 2.536603 9.743928 0.000000 25 C 2.089300 7.648115 5.229568 7.995725 0.000000 26 C 8.950663 3.030981 11.057826 1.403472 9.167027 27 C 7.971544 3.767705 9.667638 1.403509 7.759265 28 C 9.995982 4.412479 12.146685 2.425016 10.000291 29 C 9.126363 4.950936 10.890085 2.425722 8.722354 30 C 10.078086 5.213011 12.073932 2.799656 9.800801 31 C 11.312633 6.618019 13.333335 4.228370 10.885610 32 H 4.796805 4.234296 4.853949 5.688911 5.923951 33 H 3.248278 3.772976 6.102241 4.621824 3.889479 34 H 2.646321 4.489289 5.142952 5.971056 4.132385 35 H 6.303648 4.870093 5.723116 4.862148 6.451576 36 H 5.962325 5.803450 4.325340 6.374464 6.414644 37 H 6.875833 4.698885 5.949589 5.371760 7.496708 38 H 3.672821 5.579376 5.077932 5.532776 3.131890 39 H 4.559766 7.205258 3.375399 7.308650 4.111093 40 H 4.631749 8.527525 2.163932 9.962957 5.926323 41 H 5.525432 9.388585 2.146488 9.745615 5.210725 42 H 1.080772 6.915654 4.803287 8.238882 3.149216 43 H 7.578972 1.081174 9.805342 2.945903 8.441423 44 H 3.134557 8.478272 5.777799 8.575804 1.081182 45 H 9.132512 2.740134 11.321530 2.164336 9.573510 46 H 7.311336 4.027554 8.745745 2.147847 6.989477 47 H 10.880350 5.078185 13.147319 3.409885 10.944149 48 H 9.426679 5.892388 11.024903 3.410881 8.793068 26 27 28 29 30 26 C 0.000000 27 C 2.417876 0.000000 28 C 1.385762 2.792152 0.000000 29 C 2.792757 1.386336 2.430510 0.000000 30 C 2.411923 2.411373 1.403256 1.402342 0.000000 31 C 3.717378 3.717675 2.451727 2.451866 1.428715 32 H 6.810661 6.133321 8.076526 7.511661 8.385874 33 H 5.725329 4.896173 6.817118 6.134895 6.995797 34 H 7.015650 6.414613 8.234265 7.727030 8.550743 35 H 6.184666 4.659589 7.122471 5.839988 6.977436 36 H 7.659710 6.339276 8.713772 7.573009 8.678784 37 H 6.510413 5.576304 7.607243 6.820498 7.745334 38 H 6.872441 5.155931 7.717988 6.231097 7.441837 39 H 8.703010 6.879083 9.573993 7.943724 9.239483 40 H 11.147720 10.187110 12.372791 11.510940 12.542379 41 H 11.132627 9.362908 12.047350 10.425448 11.728653 42 H 9.272148 8.518701 10.399605 9.731619 10.611114 43 H 2.928929 4.310444 4.260664 5.311704 5.293102 44 H 9.749783 8.188916 10.474734 9.033350 10.149134 45 H 1.085343 3.406752 2.133803 3.877966 3.390509 46 H 3.396226 1.084753 3.876804 2.149639 3.399395 47 H 2.149606 3.877361 1.085240 3.412555 2.159540 48 H 3.878076 2.150675 3.412651 1.085341 2.158557 31 32 33 34 35 31 C 0.000000 32 H 9.784707 0.000000 33 H 8.310122 3.304077 0.000000 34 H 9.913367 2.579465 1.778637 0.000000 35 H 8.216895 3.061729 4.284230 4.725292 0.000000 36 H 9.953719 2.502127 4.741735 4.522180 1.775776 37 H 9.051486 2.484687 4.905017 4.855790 1.774353 38 H 8.606438 4.033143 2.563553 3.473529 3.483793 39 H 10.379264 4.304938 4.507557 4.623185 3.486998 40 H 13.891954 4.521050 6.126288 4.664364 6.459057 41 H 12.858957 5.803211 6.570977 6.162961 5.525899 42 H 11.893603 4.724843 3.642627 2.544869 6.710141 43 H 6.627285 5.173128 4.588918 5.254736 5.932812 44 H 11.139481 6.857169 4.779203 5.183973 7.047439 45 H 4.583339 6.843265 5.940961 7.040886 6.643740 46 H 4.598427 5.560879 4.394821 5.900795 3.817313 47 H 2.673101 8.957832 7.713988 9.081494 8.138239 48 H 2.673341 8.040275 6.619518 8.252253 6.065842 36 37 38 39 40 36 H 0.000000 37 H 1.774517 0.000000 38 H 3.980232 4.820085 0.000000 39 H 3.124249 4.665157 2.398524 0.000000 40 H 4.970051 6.186965 6.007002 4.954104 0.000000 41 H 4.499748 6.269441 4.735119 2.501840 4.302791 42 H 6.196299 7.015048 4.497801 5.228561 4.227486 43 H 6.849707 5.676286 6.556312 8.260080 9.372178 44 H 7.090528 8.242699 3.650860 4.468503 6.717326 45 H 7.968387 6.710965 7.409244 9.222543 11.205320 46 H 5.512635 4.977621 4.232276 5.850705 9.411996 47 H 9.698623 8.515418 8.754551 10.636742 13.288169 48 H 7.820768 7.240981 6.314007 7.907452 11.835947 41 42 43 44 45 41 H 0.000000 42 H 5.993975 0.000000 43 H 10.431421 7.579759 0.000000 44 H 5.416396 4.166259 9.274118 0.000000 45 H 11.589250 9.333301 2.283813 10.238611 0.000000 46 H 8.333160 7.921380 4.775919 7.390639 4.298433 47 H 13.104739 11.239348 4.718299 11.427739 2.460153 48 H 10.350954 10.121364 6.331350 8.983437 4.963253 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.485578 4.306921 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865836 0.0628595 0.0602215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.5982374137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5439595029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000007 0.000011 Rot= 1.000000 -0.000021 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2531 2065. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097954 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 -0.000001995 -0.000011363 2 9 0.000002924 -0.000000082 -0.000003931 3 9 -0.000011970 -0.000000662 -0.000000472 4 8 0.000001627 0.000005547 -0.000009185 5 7 0.000000181 0.000012696 0.000017758 6 7 0.000003648 0.000001400 0.000005193 7 7 0.000002916 -0.000005582 -0.000005791 8 7 0.000005148 0.000003377 0.000001248 9 7 -0.000009379 -0.000013390 -0.000000359 10 6 -0.000011690 -0.000012482 0.000016457 11 6 0.000002602 0.000014258 -0.000013158 12 6 0.000001386 -0.000003996 -0.000003798 13 6 0.000002076 0.000005240 -0.000012676 14 6 -0.000002216 -0.000002089 0.000003097 15 6 0.000005269 -0.000003694 0.000012613 16 6 0.000005756 -0.000001395 0.000014524 17 6 0.000006955 0.000000594 0.000007098 18 6 -0.000003792 0.000002684 -0.000005149 19 6 -0.000009893 -0.000000052 -0.000006884 20 6 -0.000012591 -0.000001599 0.000001782 21 6 0.000003955 -0.000016510 -0.000009365 22 6 0.000002261 -0.000005884 0.000000816 23 6 0.000021177 0.000004118 0.000006325 24 6 0.000000432 -0.000001603 -0.000005778 25 6 -0.000004770 -0.000001294 0.000009168 26 6 0.000002772 0.000004952 -0.000008390 27 6 -0.000001650 -0.000001661 0.000003736 28 6 -0.000010603 -0.000003308 -0.000005955 29 6 0.000004309 -0.000002411 0.000003932 30 6 -0.000000228 -0.000008957 -0.000003370 31 6 0.000011391 0.000027519 -0.000006548 32 1 -0.000002628 -0.000001456 0.000005378 33 1 0.000000225 -0.000000737 -0.000001940 34 1 -0.000003463 -0.000003003 0.000001440 35 1 -0.000000860 0.000002654 0.000000730 36 1 -0.000002357 0.000000061 -0.000002390 37 1 0.000000141 -0.000000681 -0.000003669 38 1 0.000000516 0.000002851 0.000000924 39 1 -0.000000230 0.000001640 0.000001786 40 1 0.000003020 -0.000000408 0.000003135 41 1 -0.000000020 0.000002228 0.000002896 42 1 -0.000001800 0.000002658 0.000005126 43 1 0.000001961 -0.000001456 -0.000002501 44 1 -0.000001834 0.000001909 0.000004493 45 1 0.000001100 -0.000002013 0.000000885 46 1 -0.000001412 0.000001424 -0.000002971 47 1 0.000001838 -0.000000994 -0.000002094 48 1 -0.000001227 0.000001586 -0.000002805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027519 RMS 0.000006499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020003 RMS 0.000003166 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= -9.67D-09 DEPred=-1.56D-08 R= 6.18D-01 Trust test= 6.18D-01 RLast= 1.59D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00357 0.00414 0.00597 0.00679 Eigenvalues --- 0.01002 0.01019 0.01329 0.01513 0.01710 Eigenvalues --- 0.01767 0.01808 0.01889 0.01988 0.02049 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02243 0.02250 0.02261 Eigenvalues --- 0.02417 0.02459 0.02503 0.02571 0.02733 Eigenvalues --- 0.03322 0.04054 0.04901 0.05195 0.05555 Eigenvalues --- 0.05651 0.05689 0.05907 0.06070 0.06616 Eigenvalues --- 0.06961 0.07957 0.08477 0.09220 0.12730 Eigenvalues --- 0.14787 0.15829 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16038 0.16083 0.16194 0.16454 0.16968 Eigenvalues --- 0.17358 0.19140 0.20469 0.21973 0.22360 Eigenvalues --- 0.22708 0.23349 0.23459 0.24030 0.24291 Eigenvalues --- 0.24435 0.24658 0.24755 0.24989 0.25002 Eigenvalues --- 0.25124 0.25190 0.25781 0.26025 0.27352 Eigenvalues --- 0.27562 0.29329 0.29481 0.29895 0.31222 Eigenvalues --- 0.32147 0.33062 0.33890 0.34231 0.34453 Eigenvalues --- 0.34460 0.34522 0.34729 0.34820 0.35333 Eigenvalues --- 0.35341 0.35394 0.35405 0.35461 0.35492 Eigenvalues --- 0.35568 0.35891 0.35895 0.36050 0.36119 Eigenvalues --- 0.36956 0.41177 0.41543 0.41800 0.42348 Eigenvalues --- 0.42848 0.43849 0.45070 0.45681 0.46079 Eigenvalues --- 0.46566 0.46910 0.47388 0.47482 0.47814 Eigenvalues --- 0.48138 0.48818 0.48930 0.49807 0.52102 Eigenvalues --- 0.53031 0.53580 0.55846 0.56789 0.60677 Eigenvalues --- 0.62533 0.65265 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.10498580D-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: 1.35749 -0.34800 -0.00948 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022959 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30619 -0.00001 0.00002 -0.00002 0.00000 3.30620 R2 3.23678 0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55854 -0.00000 0.00001 -0.00000 0.00000 2.55854 R4 2.53675 0.00001 -0.00000 0.00001 0.00001 2.53676 R5 2.66213 0.00001 -0.00001 0.00002 0.00001 2.66214 R6 1.84549 0.00000 -0.00000 0.00000 0.00000 1.84549 R7 2.55254 0.00000 -0.00000 0.00000 -0.00000 2.55254 R8 2.72988 -0.00000 -0.00000 -0.00000 -0.00000 2.72988 R9 2.53414 -0.00001 -0.00000 -0.00001 -0.00001 2.53413 R10 2.45147 -0.00000 -0.00001 -0.00000 -0.00001 2.45146 R11 2.59971 -0.00001 0.00001 -0.00001 0.00000 2.59971 R12 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R13 2.50156 -0.00000 -0.00000 -0.00000 -0.00000 2.50156 R14 2.55780 -0.00001 0.00000 -0.00001 -0.00000 2.55780 R15 2.19859 -0.00001 0.00000 -0.00001 -0.00000 2.19859 R16 2.94160 -0.00001 0.00001 -0.00002 -0.00000 2.94159 R17 2.92862 -0.00001 -0.00000 -0.00001 -0.00002 2.92861 R18 2.89464 -0.00001 0.00000 -0.00002 -0.00002 2.89462 R19 2.89071 -0.00000 -0.00000 -0.00000 -0.00000 2.89071 R20 2.83967 0.00000 -0.00001 0.00001 0.00000 2.83967 R21 2.06903 0.00001 -0.00000 0.00001 0.00001 2.06904 R22 2.06454 -0.00000 0.00000 -0.00000 0.00000 2.06454 R23 2.05756 0.00000 -0.00000 0.00000 0.00000 2.05757 R24 2.63668 -0.00000 -0.00001 -0.00000 -0.00001 2.63666 R25 2.63783 -0.00001 0.00000 -0.00001 -0.00000 2.63783 R26 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06585 0.00000 0.00000 0.00000 0.00001 2.06585 R28 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61872 0.00000 0.00001 0.00000 0.00001 2.61873 R30 2.63037 0.00001 -0.00000 0.00001 0.00000 2.63037 R31 2.04915 0.00000 -0.00000 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0.00000 -0.00001 0.00001 0.00000 -3.13833 D115 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D116 -0.00036 0.00000 -0.00001 0.00000 -0.00000 -0.00036 D117 -0.00125 -0.00000 0.00001 -0.00002 -0.00001 -0.00125 D118 -3.14002 -0.00000 0.00001 -0.00003 -0.00002 -3.14005 D119 3.13397 0.00000 0.00001 -0.00000 0.00001 3.13398 D120 -0.00481 -0.00000 0.00001 -0.00001 -0.00000 -0.00481 D121 0.00288 0.00000 -0.00001 0.00002 0.00001 0.00288 D122 -3.14153 0.00000 -0.00001 0.00003 0.00002 -3.14151 D123 -3.14092 0.00000 -0.00001 0.00000 -0.00000 -3.14092 D124 -0.00214 0.00000 -0.00000 0.00001 0.00001 -0.00213 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001168 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-8.867917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759293 -1.638138 2.626578 2 9 0 -3.561683 -1.007097 1.754996 3 9 0 -6.954905 -0.904464 -1.475258 4 8 0 -0.769948 0.271156 -1.207582 5 7 0 -2.133511 1.985827 0.761273 6 7 0 1.554980 -1.070627 0.258056 7 7 0 -1.851770 2.695596 -0.352894 8 7 0 -3.721172 3.486106 0.630951 9 7 0 8.609537 0.937289 -1.742075 10 6 0 -1.496800 -0.217776 -0.104321 11 6 0 -0.873994 -1.584966 0.303090 12 6 0 -1.376673 0.793213 1.064098 13 6 0 -2.971606 -0.418677 -0.466123 14 6 0 -0.802480 -2.538015 -0.891295 15 6 0 0.487916 -1.409441 0.913385 16 6 0 -3.934072 -0.797629 0.470259 17 6 0 -3.418306 -0.213466 -1.772576 18 6 0 2.654039 -0.966462 1.078905 19 6 0 -5.274712 -0.967335 0.163252 20 6 0 -4.753343 -0.372900 -2.132768 21 6 0 -3.254922 2.459153 1.324020 22 6 0 2.409443 -1.237212 2.402867 23 6 0 -5.661438 -0.747402 -1.152305 24 6 0 3.940864 -0.572464 0.493085 25 6 0 -2.832531 3.583818 -0.385323 26 6 0 5.138013 -0.648624 1.221621 27 6 0 3.979221 -0.104206 -0.829446 28 6 0 6.340346 -0.259901 0.652745 29 6 0 5.176286 0.285681 -1.409927 30 6 0 6.364521 0.210941 -0.668937 31 6 0 7.601871 0.611128 -1.260595 32 1 0 -1.533326 -2.010550 1.066597 33 1 0 -0.325369 1.062197 1.190520 34 1 0 -1.757470 0.384115 1.998526 35 1 0 -0.132220 -2.136697 -1.652806 36 1 0 -1.793662 -2.675043 -1.331606 37 1 0 -0.426109 -3.513687 -0.573060 38 1 0 -0.982399 1.221432 -1.282249 39 1 0 -2.686485 0.073215 -2.519633 40 1 0 -5.988959 -1.258134 0.924834 41 1 0 -5.090552 -0.211661 -3.150926 42 1 0 -3.680100 2.036251 2.223158 43 1 0 3.092492 -1.212724 3.240590 44 1 0 -2.898163 4.327100 -1.167741 45 1 0 5.136506 -1.025923 2.239275 46 1 0 3.052929 -0.048902 -1.391244 47 1 0 7.262821 -0.323090 1.220895 48 1 0 5.199198 0.649813 -2.432105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452943 0.000000 3 F 8.767679 4.686047 0.000000 4 O 4.548051 4.266683 6.301383 0.000000 5 N 4.998080 3.461901 6.049934 2.945470 0.000000 6 N 2.562241 5.331519 8.686203 3.058393 4.816648 7 N 5.871640 4.590963 6.345244 2.789039 1.350747 8 N 7.093305 4.634414 5.845533 4.735592 2.188262 9 N 9.345817 12.812055 15.675303 9.418288 11.080580 10 C 3.816437 2.888568 5.669385 1.408742 2.451636 11 C 2.840608 3.108961 6.372055 2.395443 3.814037 12 C 3.593768 2.914228 6.359804 2.408566 1.444588 13 C 4.997149 2.372298 4.137754 2.423414 2.826756 14 C 3.952764 4.118223 6.392326 2.827107 4.996776 15 C 1.749565 4.155651 7.833020 2.984146 4.292186 16 C 5.232957 1.353920 3.594702 3.737531 3.327813 17 C 6.231740 3.618587 3.615717 2.750978 3.592768 18 C 2.537026 6.252516 9.942807 4.299234 5.633608 19 C 6.551883 2.338739 2.347705 4.868875 4.352694 20 C 7.391979 4.115455 2.358337 4.139833 4.560986 21 C 5.882039 3.506385 5.730598 4.167906 1.341002 22 C 1.712829 6.010576 10.141084 5.041730 5.806999 23 C 7.503276 3.595665 1.342396 4.996718 4.855779 24 C 3.976160 7.620337 11.077111 5.078948 6.596575 25 C 7.017234 5.117531 6.190848 3.987993 2.087315 26 C 4.703852 8.723399 12.392630 6.453760 7.747729 27 C 4.966386 8.022455 10.982377 4.778963 6.653128 28 C 6.078134 9.991168 13.479895 7.368794 8.767059 29 C 6.285243 9.382969 12.189607 5.949693 7.812665 30 C 6.760036 10.290218 13.390347 7.155027 8.798424 31 C 8.184753 11.676359 14.637036 8.378886 10.037699 32 H 2.797915 2.365384 6.089169 3.310713 4.052712 33 H 3.245083 3.882568 7.411132 2.564038 2.075264 34 H 3.289081 2.291279 6.382864 3.356649 2.058563 35 H 4.399600 4.964909 6.935341 2.530351 5.179590 36 H 4.822859 3.928747 5.458390 3.121451 5.120483 37 H 3.893654 4.640546 7.088525 3.853036 5.911034 38 H 5.146801 4.565512 6.342516 0.976594 2.466848 39 H 6.425388 4.495053 4.501776 2.331046 3.837735 40 H 6.969881 2.577568 2.611241 5.841575 5.041282 41 H 8.344763 5.199830 2.600702 4.762070 5.373858 42 H 5.776859 3.081423 5.748951 4.832652 2.128753 43 H 2.449858 6.821093 11.103353 6.075079 6.609754 44 H 7.959768 6.118522 6.627291 4.580565 3.128474 45 H 4.436756 8.711680 12.649693 6.960562 8.006764 46 H 4.891761 7.387154 10.044689 3.840645 5.972655 47 H 6.782416 10.859236 14.482782 8.412848 9.686764 48 H 7.108991 9.850391 12.290385 6.105206 8.108713 6 7 8 9 10 6 N 0.000000 7 N 5.115041 0.000000 8 N 6.981451 2.255554 0.000000 9 N 7.602568 10.698617 12.813045 0.000000 10 C 3.189362 2.945425 4.382602 10.303129 0.000000 11 C 2.483241 4.439547 5.824920 10.024063 1.556624 12 C 3.566258 2.419224 3.596660 10.373995 1.549752 13 C 4.630276 3.311428 4.124652 11.729859 1.531769 14 C 3.005304 5.364845 6.864840 10.069143 2.546550 15 C 1.297257 4.891720 6.462397 8.861114 2.528812 16 C 5.499932 4.149240 4.292032 12.854824 2.570344 17 C 5.439832 3.596133 4.422161 12.082806 2.544657 18 C 1.375709 5.980221 7.789053 6.859312 4.380642 19 C 6.831131 5.039842 4.739764 14.143205 3.860836 20 C 6.782168 4.582876 4.857515 13.432640 3.839757 21 C 6.060593 2.199269 1.323769 12.348377 3.506723 22 C 2.314750 6.420213 7.939386 7.768537 4.752259 23 C 7.360046 5.196813 4.986705 14.382167 4.327006 24 C 2.448643 6.704514 8.671667 5.391828 5.481869 25 C 6.428689 1.323587 1.353530 11.822259 4.039215 26 C 3.734256 7.906957 9.794388 4.832194 6.779712 27 C 2.827292 6.485865 8.620856 4.832953 5.524990 28 C 4.869578 8.766815 10.736256 3.509652 7.873740 29 C 4.211366 7.504570 9.673297 3.510289 6.818222 30 C 5.062946 8.589577 10.683521 2.592162 7.893222 31 C 6.457514 9.723181 11.834473 1.163441 9.209227 32 H 3.327885 4.925867 5.932089 10.929596 2.141593 33 H 2.992347 2.716619 4.209505 9.404694 2.164993 34 H 4.014703 3.298638 3.917746 11.035078 2.202768 35 H 2.763068 5.291283 7.050677 9.266914 2.818181 36 H 4.039130 5.459397 6.747346 11.020162 2.762701 37 H 3.253307 6.374652 7.829700 10.140054 3.497017 38 H 3.750249 1.947476 4.036082 9.607155 1.929622 39 H 5.197496 3.502626 4.758633 11.355675 2.708092 40 H 7.575669 5.863524 5.266597 15.001612 4.724510 41 H 7.518116 5.174054 5.463632 13.820181 4.711358 42 H 6.396904 3.227007 2.153808 12.960169 3.906994 43 H 3.358519 7.254918 8.678436 7.738689 5.765410 44 H 7.141348 2.102551 2.149397 12.010323 4.873457 45 H 4.093233 8.330969 10.069934 5.636248 7.081404 46 H 2.451115 5.715462 7.904050 5.654339 4.731249 47 H 5.836551 9.729597 11.640710 3.490185 8.859924 48 H 4.845329 7.630498 9.848852 3.491303 7.141966 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520297 2.520727 0.000000 14 C 1.529696 3.905168 3.062265 0.000000 15 C 1.502687 2.889826 3.853952 2.489110 0.000000 16 C 3.164162 3.069806 1.395262 3.832706 4.486051 17 C 3.558501 3.637085 1.395877 3.608702 4.889102 18 C 3.664895 4.398105 5.859613 4.277732 2.217142 19 C 4.446048 4.371013 2.449782 4.855920 5.828039 20 C 4.738339 4.793920 2.440161 4.673146 6.150143 21 C 4.802710 2.524032 3.400999 5.991142 5.398471 22 C 3.912921 4.499956 6.152787 4.781218 2.437311 23 C 5.073392 5.064103 2.795371 5.184967 6.520730 24 C 4.923832 5.519723 6.980400 5.317821 3.577714 25 C 5.570108 3.465230 4.005726 6.469462 6.135523 26 C 6.153427 6.674192 8.286572 6.582072 4.721997 27 C 5.198941 5.751215 6.967417 5.365810 4.114646 28 C 7.343348 7.799401 9.380274 7.654661 5.969951 29 C 6.560460 7.022796 8.232560 6.632336 5.500185 30 C 7.521052 7.954152 9.359531 7.679330 6.297926 31 C 8.894280 9.276401 10.653173 8.982572 7.708258 32 H 1.094889 2.808137 2.636653 2.155388 2.114290 33 H 2.845346 1.092508 3.455434 4.186062 2.616722 34 H 2.744507 1.088817 2.862359 4.219232 3.071830 35 H 2.163369 4.185046 3.524475 1.090964 2.738395 36 H 2.169397 4.235809 2.688456 1.093202 3.441994 37 H 2.165226 4.704599 4.008751 1.093100 2.733644 38 H 3.225046 2.417471 2.704249 3.784000 3.728824 39 H 3.741986 3.882929 2.130764 3.608252 4.905172 40 H 5.162969 5.049812 3.426932 5.642338 6.478652 41 H 5.620992 5.706933 3.426507 5.376375 7.005184 42 H 4.967304 2.862576 3.709565 6.237341 5.564231 43 H 4.949797 5.360443 7.151470 5.830925 3.498343 44 H 6.419746 4.447965 4.797923 7.183183 6.978863 45 H 6.339357 6.863804 8.569096 6.881747 4.849171 46 H 4.544335 5.134125 6.106358 4.616255 3.706976 47 H 8.285075 8.712726 10.372978 8.626490 6.868338 48 H 7.025610 7.448899 8.471647 6.968249 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.374358 0.000000 18 C 6.618320 6.750654 0.000000 19 C 1.385774 2.786035 7.981448 0.000000 20 C 2.761766 1.391934 8.095460 2.428350 0.000000 21 C 3.434645 4.093714 6.834527 4.143399 4.713298 22 C 6.645930 7.241895 1.373320 8.008429 8.522002 23 C 2.370449 2.387774 8.612400 1.388746 1.387875 24 C 7.878188 7.708404 1.467766 9.229927 9.084282 25 C 4.598096 4.084968 7.276776 5.194051 4.732726 26 C 9.104365 9.075526 2.508289 10.471225 10.448295 27 C 8.049241 7.458207 2.478184 9.346963 8.833376 28 C 10.290098 10.055627 3.777526 11.646873 11.438610 29 C 9.365217 8.616709 3.758175 10.642758 9.977663 30 C 10.410379 9.854027 4.267189 11.728283 11.229006 31 C 11.749827 11.062838 5.695883 13.050872 12.424987 32 H 2.755064 3.852735 4.315587 3.987769 4.825593 33 H 4.123162 4.469174 3.606216 5.447042 5.719327 34 H 2.910278 4.163736 4.704379 4.191138 5.159062 35 H 4.555720 3.809400 4.073689 5.577696 4.969519 36 H 3.369385 2.982161 5.339649 4.155548 3.834245 37 H 4.557554 4.613410 4.324888 5.525850 5.569757 38 H 3.982495 2.869320 4.856503 5.030320 4.181542 39 H 3.354743 1.084363 6.523160 3.870340 2.149554 40 H 2.154359 3.869833 8.649290 1.083845 3.414574 41 H 3.846269 2.167084 8.856629 3.404222 1.084598 42 H 3.341861 4.593001 7.102600 3.975868 5.092146 43 H 7.564367 8.277733 2.219408 8.918539 9.546487 44 H 5.478960 4.610110 7.993509 5.954038 5.144218 45 H 9.244291 9.483662 2.740918 10.616344 10.832835 46 H 7.269386 6.484549 2.665083 8.521125 7.848102 47 H 11.232055 11.093213 4.655637 12.598547 12.475486 48 H 9.692030 8.685713 4.627891 10.911180 10.009427 21 22 23 24 25 21 C 0.000000 22 C 6.849238 0.000000 23 C 4.712271 8.832795 0.000000 24 C 7.852420 2.536613 9.743824 0.000000 25 C 2.089292 7.648177 5.229765 7.995321 0.000000 26 C 8.950426 3.030985 11.057731 1.403470 9.166537 27 C 7.971265 3.767725 9.667484 1.403505 7.758784 28 C 9.995652 4.412490 12.146550 2.425016 9.999672 29 C 9.125992 4.950962 10.889898 2.425724 8.721735 30 C 10.077699 5.213038 12.073763 2.799666 9.800127 31 C 11.312179 6.618053 13.333142 4.228387 10.884839 32 H 4.796708 4.234276 4.853903 5.688915 5.923930 33 H 3.248321 3.773097 6.102221 4.621610 3.889436 34 H 2.646338 4.489472 5.142862 5.970964 4.132383 35 H 6.303539 4.870073 5.723014 4.862273 6.451549 36 H 5.962181 5.803424 4.325232 6.374568 6.414673 37 H 6.875749 4.698812 5.949498 5.371956 7.496712 38 H 3.672731 5.579391 5.078050 5.532486 3.131825 39 H 4.559550 7.205325 3.375402 7.308566 4.111075 40 H 4.631688 8.527494 2.163937 9.962828 5.926554 41 H 5.525208 9.388625 2.146489 9.745536 5.210842 42 H 1.080773 6.915952 4.802934 8.238789 3.149208 43 H 7.579288 1.081174 9.805373 2.945921 8.441562 44 H 3.134546 8.478295 5.778105 8.575335 1.081182 45 H 9.132333 2.740124 11.321482 2.164338 9.573075 46 H 7.311087 4.027584 8.745580 2.147847 6.989075 47 H 10.880002 5.078185 13.147189 3.409882 10.943491 48 H 9.426259 5.892415 11.024678 3.410881 8.792405 26 27 28 29 30 26 C 0.000000 27 C 2.417863 0.000000 28 C 1.385760 2.792139 0.000000 29 C 2.792747 1.386338 2.430496 0.000000 30 C 2.411925 2.411376 1.403253 1.402339 0.000000 31 C 3.717387 3.717685 2.451735 2.451872 1.428721 32 H 6.810699 6.133294 8.076556 7.511640 8.385886 33 H 5.725069 4.895943 6.816811 6.134616 6.995488 34 H 7.015541 6.414477 8.234107 7.726851 8.550561 35 H 6.184824 4.659710 7.122643 5.840132 6.977611 36 H 7.659859 6.339365 8.713934 7.573123 8.678939 37 H 6.510677 5.576489 7.607538 6.820731 7.745625 38 H 6.872112 5.155582 7.717587 6.230677 7.441403 39 H 8.702919 6.878943 9.573852 7.943536 9.239305 40 H 11.147604 10.186936 12.372642 11.510741 12.542199 41 H 11.132548 9.362777 12.047226 10.425276 11.728493 42 H 9.272041 8.518518 10.399417 9.731361 10.610862 43 H 2.928925 4.310487 4.260678 5.311754 5.293147 44 H 9.749206 8.188366 10.474007 9.032633 10.148344 45 H 1.085346 3.406746 2.133799 3.877959 3.390509 46 H 3.396219 1.084755 3.876793 2.149637 3.399395 47 H 2.149601 3.877349 1.085241 3.412544 2.159537 48 H 3.878066 2.150676 3.412638 1.085341 2.158552 31 32 33 34 35 31 C 0.000000 32 H 9.784724 0.000000 33 H 8.309787 3.303980 0.000000 34 H 9.913156 2.579371 1.778646 0.000000 35 H 8.217088 3.061725 4.284243 4.725268 0.000000 36 H 9.953893 2.502140 4.741726 4.522116 1.775774 37 H 9.051810 2.484719 4.905006 4.855764 1.774352 38 H 8.605965 4.033150 2.563519 3.473517 3.483841 39 H 10.379056 4.304986 4.507571 4.623148 3.487029 40 H 13.891756 4.520939 6.126236 4.664257 6.458907 41 H 12.858768 5.803219 6.570984 6.162892 5.525864 42 H 11.893291 4.724709 3.642711 2.544901 6.709996 43 H 6.627338 5.173100 4.589099 5.254974 5.932776 44 H 11.138572 6.857175 4.779148 5.183971 7.047440 45 H 4.583345 6.843341 5.940725 7.040815 6.643914 46 H 4.598433 5.560825 4.394650 5.900677 3.817391 47 H 2.673109 8.957875 7.713662 9.081327 8.138426 48 H 2.673344 8.040232 6.619239 8.252050 6.065968 36 37 38 39 40 36 H 0.000000 37 H 1.774519 0.000000 38 H 3.980339 4.820142 0.000000 39 H 3.124334 4.665225 2.398631 0.000000 40 H 4.969876 6.186801 6.007088 4.954107 0.000000 41 H 4.499740 6.269434 4.735253 2.501843 4.302797 42 H 6.196070 7.014921 4.497710 5.228274 4.227227 43 H 6.849661 5.676171 6.556366 8.260170 9.372168 44 H 7.090612 8.242733 3.650813 4.468552 6.717643 45 H 7.968564 6.711250 7.408963 9.222500 11.205250 46 H 5.512677 4.977737 4.231962 5.850560 9.411811 47 H 9.698805 8.515740 8.754139 10.636603 13.288026 48 H 7.820860 7.241192 6.313562 7.907220 11.835716 41 42 43 44 45 41 H 0.000000 42 H 5.993602 0.000000 43 H 10.431482 7.580173 0.000000 44 H 5.416636 4.166247 9.274211 0.000000 45 H 11.589219 9.333258 2.283751 10.238092 0.000000 46 H 8.333021 7.921202 4.775975 7.390186 4.298434 47 H 13.104620 11.239153 4.718290 11.426962 2.460140 48 H 10.350739 10.121049 6.331409 8.982668 4.963246 46 47 48 46 H 0.000000 47 H 4.962020 0.000000 48 H 2.485572 4.306912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628628 0.0602225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6075882393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5533101846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000022 -0.000018 -0.000009 Rot= 1.000000 -0.000011 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3651 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1335 231. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097955 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002448 0.000001336 -0.000011134 2 9 -0.000001868 -0.000000704 -0.000002868 3 9 -0.000008540 -0.000000087 0.000000932 4 8 0.000002300 0.000002316 -0.000007064 5 7 -0.000000099 0.000001661 0.000009596 6 7 0.000006100 0.000003682 0.000002219 7 7 0.000005487 0.000006459 0.000001385 8 7 0.000003488 -0.000002162 -0.000002961 9 7 -0.000006700 0.000000055 0.000000117 10 6 -0.000007342 -0.000012573 0.000014646 11 6 0.000000199 0.000011335 -0.000011712 12 6 0.000000630 -0.000002986 -0.000001323 13 6 0.000002215 0.000005241 -0.000015193 14 6 -0.000000974 -0.000003257 0.000000510 15 6 0.000002347 -0.000007006 0.000015120 16 6 -0.000000459 -0.000003050 0.000014420 17 6 0.000005299 0.000001644 0.000006555 18 6 -0.000007544 0.000001005 -0.000006484 19 6 -0.000003283 0.000000058 -0.000000599 20 6 -0.000010973 -0.000000928 0.000002973 21 6 0.000007014 -0.000008500 0.000003491 22 6 0.000004416 -0.000006150 0.000001477 23 6 0.000015751 0.000003602 0.000000863 24 6 0.000001283 -0.000000259 -0.000003718 25 6 -0.000008327 0.000000791 0.000002663 26 6 0.000004295 0.000002269 -0.000005272 27 6 -0.000001998 -0.000000947 -0.000002369 28 6 -0.000007114 -0.000002320 -0.000001710 29 6 0.000002234 -0.000000675 0.000003125 30 6 -0.000000164 0.000001901 -0.000003729 31 6 0.000007162 0.000001510 -0.000007517 32 1 0.000000377 -0.000001435 0.000002176 33 1 -0.000000846 0.000000177 -0.000001013 34 1 -0.000001330 -0.000002813 0.000000409 35 1 -0.000000150 0.000002412 -0.000000567 36 1 -0.000000900 0.000000573 -0.000000886 37 1 -0.000000137 0.000000549 -0.000002863 38 1 -0.000001426 0.000001476 0.000001746 39 1 0.000000031 0.000001263 0.000001747 40 1 0.000001473 -0.000000650 0.000002541 41 1 -0.000000600 0.000002134 0.000002249 42 1 -0.000000475 0.000002975 0.000005067 43 1 0.000001859 -0.000001894 -0.000002406 44 1 -0.000000851 0.000001522 0.000003571 45 1 0.000001049 -0.000001662 -0.000001216 46 1 -0.000000320 0.000001019 -0.000001839 47 1 0.000001573 -0.000000754 -0.000002237 48 1 -0.000001713 0.000001849 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015751 RMS 0.000004816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009073 RMS 0.000002059 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= -9.65D-09 DEPred=-8.87D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00187 0.00299 0.00373 0.00602 0.00677 Eigenvalues --- 0.01001 0.01022 0.01333 0.01514 0.01718 Eigenvalues --- 0.01759 0.01813 0.01883 0.01999 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02180 0.02197 0.02197 0.02201 Eigenvalues --- 0.02222 0.02230 0.02243 0.02250 0.02262 Eigenvalues --- 0.02421 0.02503 0.02545 0.02577 0.02744 Eigenvalues --- 0.03990 0.04315 0.04933 0.05200 0.05589 Eigenvalues --- 0.05643 0.05685 0.05911 0.06605 0.06734 Eigenvalues --- 0.06915 0.07924 0.08553 0.09207 0.12761 Eigenvalues --- 0.14791 0.15904 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16020 0.16083 0.16180 0.16404 0.16932 Eigenvalues --- 0.17336 0.19167 0.20492 0.22001 0.22384 Eigenvalues --- 0.22717 0.23348 0.23516 0.24054 0.24112 Eigenvalues --- 0.24590 0.24691 0.24820 0.24906 0.25003 Eigenvalues --- 0.25126 0.25227 0.25844 0.25883 0.27369 Eigenvalues --- 0.27514 0.29137 0.29360 0.30109 0.31531 Eigenvalues --- 0.32478 0.33013 0.33834 0.34244 0.34453 Eigenvalues --- 0.34470 0.34545 0.34638 0.34823 0.35322 Eigenvalues --- 0.35342 0.35358 0.35413 0.35457 0.35491 Eigenvalues --- 0.35566 0.35886 0.35901 0.36128 0.36153 Eigenvalues --- 0.36777 0.41150 0.41548 0.42003 0.42397 Eigenvalues --- 0.42859 0.43378 0.44884 0.45395 0.46179 Eigenvalues --- 0.46526 0.47160 0.47374 0.47532 0.47877 Eigenvalues --- 0.48072 0.48947 0.49334 0.51315 0.52116 Eigenvalues --- 0.53185 0.53970 0.55439 0.56434 0.60804 Eigenvalues --- 0.62779 0.65085 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.76614891D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82833 -0.82833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027246 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30620 -0.00001 0.00000 -0.00002 -0.00002 3.30618 R2 3.23678 0.00000 -0.00000 0.00000 0.00000 3.23678 R3 2.55854 -0.00000 0.00000 -0.00001 -0.00001 2.55853 R4 2.53676 0.00001 0.00001 0.00001 0.00002 2.53678 R5 2.66214 0.00001 0.00001 0.00001 0.00002 2.66215 R6 1.84549 0.00000 0.00000 -0.00000 0.00000 1.84550 R7 2.55254 0.00001 -0.00000 0.00001 0.00001 2.55255 R8 2.72988 0.00000 -0.00000 0.00000 0.00000 2.72988 R9 2.53413 -0.00000 -0.00001 -0.00000 -0.00001 2.53412 R10 2.45146 0.00000 -0.00001 0.00000 -0.00000 2.45146 R11 2.59971 -0.00001 0.00000 -0.00001 -0.00001 2.59971 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50156 0.00000 -0.00000 0.00001 0.00001 2.50157 R14 2.55780 -0.00001 -0.00000 -0.00001 -0.00001 2.55779 R15 2.19859 -0.00001 -0.00000 -0.00000 -0.00001 2.19858 R16 2.94159 -0.00001 -0.00000 -0.00001 -0.00001 2.94158 R17 2.92861 -0.00000 -0.00001 -0.00000 -0.00001 2.92859 R18 2.89462 -0.00000 -0.00001 -0.00000 -0.00002 2.89460 R19 2.89071 0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83967 0.00000 0.00000 0.00001 0.00001 2.83967 R21 2.06904 0.00000 0.00001 0.00000 0.00001 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63666 0.00001 -0.00001 0.00001 0.00000 2.63667 R25 2.63783 -0.00001 -0.00000 -0.00001 -0.00001 2.63782 R26 2.06162 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06566 -0.00000 0.00000 -0.00000 0.00000 2.06566 R29 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61874 R30 2.63037 0.00000 0.00000 0.00000 0.00001 2.63038 R31 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R32 2.59520 0.00000 -0.00000 0.00000 0.00000 2.59520 R33 2.77368 0.00000 -0.00000 0.00000 -0.00000 2.77367 R34 2.62435 -0.00000 -0.00001 0.00000 -0.00001 2.62434 R35 2.04817 -0.00000 -0.00000 0.00000 -0.00000 2.04817 R36 2.62270 -0.00001 0.00000 -0.00001 -0.00001 2.62270 R37 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65217 0.00000 -0.00000 0.00000 -0.00000 2.65217 R41 2.65224 -0.00000 -0.00001 -0.00000 -0.00001 2.65223 R42 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00001 2.61870 R44 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R47 2.65176 0.00000 -0.00001 0.00000 -0.00000 2.65176 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65004 -0.00000 -0.00000 -0.00000 -0.00001 2.65003 R50 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00001 -0.00000 0.00001 2.69990 A1 1.56174 0.00000 -0.00000 0.00000 0.00000 1.56174 A2 1.86017 -0.00000 0.00002 -0.00001 0.00001 1.86017 A3 2.09144 0.00000 -0.00002 0.00001 -0.00001 2.09143 A4 1.91251 -0.00000 0.00000 -0.00000 -0.00000 1.91251 A5 2.26731 -0.00000 0.00001 -0.00001 0.00000 2.26732 A6 1.95573 0.00000 0.00001 -0.00000 0.00001 1.95574 A7 1.79085 -0.00000 -0.00001 0.00001 0.00000 1.79085 A8 1.79042 0.00000 -0.00001 0.00001 0.00000 1.79043 A9 1.87902 -0.00000 0.00002 -0.00001 0.00002 1.87904 A10 1.90080 0.00000 0.00001 -0.00001 0.00001 1.90080 A11 1.93618 -0.00000 -0.00000 -0.00003 -0.00003 1.93615 A12 1.92264 -0.00000 -0.00002 0.00002 -0.00001 1.92263 A13 1.90906 0.00000 -0.00001 0.00003 0.00002 1.90907 A14 1.91588 0.00000 -0.00001 0.00001 0.00000 1.91588 A15 1.94074 -0.00000 -0.00000 0.00000 -0.00000 1.94073 A16 1.94585 0.00000 0.00001 0.00001 0.00002 1.94587 A17 1.85769 0.00000 -0.00001 0.00001 -0.00001 1.85768 A18 1.92572 -0.00000 0.00001 -0.00001 -0.00000 1.92571 A19 1.90759 0.00000 0.00000 -0.00000 0.00000 1.90759 A20 1.88385 -0.00000 -0.00000 -0.00001 -0.00002 1.88383 A21 1.91762 0.00000 -0.00001 -0.00001 -0.00001 1.91761 A22 1.90196 -0.00000 0.00000 -0.00001 -0.00001 1.90195 A23 1.88269 0.00000 -0.00000 0.00001 0.00001 1.88270 A24 1.89911 0.00000 -0.00000 0.00000 0.00000 1.89911 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00001 1.95499 A26 1.90683 0.00000 0.00001 0.00001 0.00002 1.90684 A27 2.14273 -0.00000 -0.00001 0.00001 -0.00001 2.14273 A28 2.10586 -0.00000 0.00001 -0.00001 -0.00000 2.10586 A29 2.03454 0.00000 0.00001 0.00000 0.00001 2.03455 A30 1.92255 -0.00000 -0.00002 -0.00001 -0.00002 1.92253 A31 1.92857 0.00000 0.00001 -0.00000 0.00001 1.92858 A32 1.92291 0.00000 0.00002 0.00000 0.00002 1.92293 A33 1.89864 0.00000 -0.00001 0.00000 -0.00000 1.89864 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89395 -0.00000 -0.00000 0.00000 -0.00000 1.89395 A36 1.98364 0.00000 -0.00000 0.00000 0.00000 1.98364 A37 2.12117 0.00000 -0.00001 0.00001 -0.00000 2.12117 A38 2.17832 -0.00000 0.00001 -0.00001 -0.00000 2.17832 A39 2.08187 0.00000 -0.00001 0.00001 0.00001 2.08187 A40 2.04582 -0.00000 0.00001 -0.00001 0.00000 2.04583 A41 2.15547 -0.00000 0.00000 -0.00001 -0.00001 2.15546 A42 2.13210 -0.00000 -0.00001 0.00000 -0.00001 2.13209 A43 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 A44 2.09359 0.00000 0.00000 0.00000 0.00001 2.09360 A45 2.00205 -0.00000 -0.00001 0.00000 -0.00001 2.00204 A46 2.07441 -0.00000 -0.00001 -0.00000 -0.00002 2.07440 A47 2.20663 0.00000 0.00002 0.00001 0.00002 2.20665 A48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 A49 2.11147 -0.00000 -0.00001 -0.00000 -0.00001 2.11146 A50 2.12306 0.00000 0.00001 0.00000 0.00002 2.12308 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A53 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A54 1.92693 -0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.14122 0.00000 0.00000 0.00001 0.00002 2.14124 A56 2.21500 -0.00000 -0.00001 -0.00001 -0.00002 2.21499 A57 1.92160 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A58 2.10918 0.00000 -0.00000 0.00000 -0.00000 2.10918 A59 2.25234 0.00000 -0.00000 0.00000 0.00000 2.25234 A60 2.06882 -0.00000 0.00000 -0.00001 -0.00000 2.06882 A61 2.08526 -0.00000 -0.00001 -0.00000 -0.00001 2.08526 A62 2.12910 0.00000 0.00000 0.00001 0.00001 2.12911 A63 2.12479 0.00000 0.00001 0.00000 0.00001 2.12480 A64 2.08245 0.00000 0.00000 -0.00000 0.00000 2.08245 A65 2.07595 -0.00000 -0.00001 -0.00000 -0.00001 2.07594 A66 2.00385 -0.00000 0.00001 -0.00001 -0.00000 2.00385 A67 2.12240 0.00000 0.00001 0.00001 0.00001 2.12241 A68 2.15691 0.00000 -0.00001 0.00000 -0.00001 2.15690 A69 2.10804 0.00000 0.00000 0.00000 0.00001 2.10804 A70 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09949 A71 2.07559 -0.00000 -0.00001 -0.00000 -0.00001 2.07558 A72 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00001 2.07339 A74 2.10150 -0.00000 -0.00001 -0.00000 -0.00001 2.10149 A75 2.08946 0.00000 0.00001 0.00000 0.00001 2.08947 A76 2.10164 -0.00000 -0.00001 -0.00000 -0.00001 2.10163 A77 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A78 2.08910 0.00000 0.00000 0.00000 0.00001 2.08910 A79 2.10242 -0.00000 -0.00000 -0.00001 -0.00001 2.10241 A80 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A81 2.09551 -0.00000 -0.00001 -0.00000 -0.00001 2.09550 A82 2.09318 0.00000 0.00001 0.00000 0.00001 2.09319 A83 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A84 3.14139 0.00000 -0.00003 0.00001 -0.00002 3.14137 A85 3.14121 -0.00000 0.00027 -0.00030 -0.00003 3.14118 D1 0.00521 -0.00000 0.00002 -0.00008 -0.00006 0.00515 D2 -3.12539 -0.00000 -0.00001 -0.00005 -0.00006 -3.12545 D3 -0.00448 0.00000 -0.00001 0.00009 0.00008 -0.00441 D4 3.12585 0.00000 0.00000 0.00003 0.00003 3.12588 D5 -2.85158 0.00000 0.00012 -0.00000 0.00012 -2.85147 D6 -0.76714 0.00000 0.00011 0.00001 0.00012 -0.76702 D7 1.34335 -0.00000 0.00012 -0.00001 0.00010 1.34345 D8 3.00582 -0.00000 0.00002 -0.00015 -0.00012 3.00569 D9 0.01355 -0.00000 0.00009 -0.00014 -0.00006 0.01349 D10 -1.01274 0.00000 -0.00006 0.00003 -0.00003 -1.01277 D11 1.06651 0.00000 -0.00006 0.00002 -0.00004 1.06647 D12 3.13480 0.00000 -0.00005 0.00003 -0.00002 3.13478 D13 1.94509 -0.00000 -0.00014 0.00002 -0.00011 1.94497 D14 -2.25884 -0.00000 -0.00014 0.00002 -0.00013 -2.25896 D15 -0.19055 0.00000 -0.00013 0.00003 -0.00010 -0.19066 D16 -0.02084 0.00000 -0.00010 0.00014 0.00004 -0.02079 D17 3.12882 0.00000 -0.00004 0.00007 0.00003 3.12885 D18 -2.99338 0.00000 -0.00002 0.00014 0.00012 -2.99326 D19 0.15628 0.00000 0.00003 0.00007 0.00010 0.15638 D20 -0.00434 0.00000 -0.00003 0.00005 0.00002 -0.00432 D21 3.12584 0.00000 0.00000 0.00002 0.00002 3.12586 D22 0.00076 0.00000 0.00002 0.00002 0.00004 0.00081 D23 -3.12743 -0.00000 0.00001 -0.00001 -0.00000 -3.12743 D24 -0.00227 0.00000 -0.00005 0.00010 0.00005 -0.00222 D25 3.13219 0.00000 -0.00003 0.00003 0.00000 3.13219 D26 0.01795 -0.00000 0.00006 -0.00007 -0.00001 0.01794 D27 -3.13214 -0.00000 0.00000 0.00001 0.00001 -3.13213 D28 -0.00967 -0.00000 -0.00001 -0.00002 -0.00003 -0.00970 D29 3.13921 0.00000 -0.00003 0.00005 0.00002 3.13923 D30 -0.93290 0.00000 -0.00004 0.00009 0.00005 -0.93284 D31 1.22416 0.00000 -0.00003 0.00010 0.00007 1.22422 D32 -3.00886 0.00000 -0.00004 0.00009 0.00006 -3.00880 D33 -3.00337 0.00000 -0.00006 0.00010 0.00004 -3.00333 D34 -0.84632 0.00000 -0.00005 0.00010 0.00005 -0.84627 D35 1.20385 0.00000 -0.00005 0.00010 0.00004 1.20389 D36 1.17251 -0.00000 -0.00003 0.00007 0.00003 1.17254 D37 -2.95362 -0.00000 -0.00002 0.00007 0.00005 -2.95358 D38 -0.90345 -0.00000 -0.00003 0.00006 0.00003 -0.90342 D39 1.23815 -0.00000 -0.00004 -0.00002 -0.00006 1.23809 D40 -0.84286 -0.00000 -0.00004 -0.00000 -0.00004 -0.84290 D41 -2.95286 -0.00000 -0.00005 -0.00001 -0.00006 -2.95292 D42 -2.98795 -0.00000 -0.00002 -0.00002 -0.00004 -2.98799 D43 1.21423 -0.00000 -0.00001 -0.00001 -0.00002 1.21420 D44 -0.89578 -0.00000 -0.00002 -0.00002 -0.00004 -0.89582 D45 -0.88475 0.00000 -0.00005 0.00002 -0.00002 -0.88477 D46 -2.96575 0.00000 -0.00004 0.00004 -0.00000 -2.96576 D47 1.20743 0.00000 -0.00005 0.00003 -0.00002 1.20740 D48 -3.05444 0.00000 -0.00003 0.00003 -0.00000 -3.05444 D49 0.07668 0.00000 -0.00002 0.00001 -0.00001 0.07667 D50 1.15854 0.00000 -0.00005 0.00004 -0.00001 1.15853 D51 -1.99352 0.00000 -0.00004 0.00002 -0.00002 -1.99354 D52 -0.95287 -0.00000 -0.00001 -0.00000 -0.00002 -0.95289 D53 2.17825 -0.00000 -0.00000 -0.00002 -0.00003 2.17822 D54 1.11593 0.00000 -0.00000 -0.00002 -0.00003 1.11590 D55 -0.98241 0.00000 0.00001 -0.00002 -0.00001 -0.98243 D56 -3.07515 0.00000 -0.00001 -0.00002 -0.00003 -3.07518 D57 -1.05257 -0.00000 -0.00002 -0.00003 -0.00005 -1.05262 D58 3.13228 -0.00000 -0.00001 -0.00003 -0.00004 3.13224 D59 1.03955 -0.00000 -0.00002 -0.00004 -0.00006 1.03949 D60 -3.12145 0.00000 -0.00002 -0.00001 -0.00003 -3.12148 D61 1.06339 0.00000 -0.00001 -0.00001 -0.00002 1.06337 D62 -1.02934 0.00000 -0.00002 -0.00002 -0.00004 -1.02938 D63 1.88031 0.00000 0.00025 0.00002 0.00027 1.88058 D64 -1.24902 0.00000 0.00022 0.00006 0.00027 -1.24875 D65 -2.23733 0.00000 0.00025 0.00003 0.00028 -2.23705 D66 0.91653 0.00000 0.00022 0.00006 0.00029 0.91681 D67 -0.15399 0.00000 0.00026 0.00002 0.00028 -0.15371 D68 2.99987 0.00000 0.00023 0.00005 0.00028 3.00015 D69 -0.00647 -0.00000 0.00001 -0.00001 -0.00001 -0.00648 D70 3.12698 -0.00000 0.00001 -0.00001 -0.00000 3.12698 D71 -3.13799 0.00000 -0.00000 0.00000 0.00000 -3.13799 D72 -0.00454 0.00000 0.00000 0.00001 0.00001 -0.00453 D73 -3.12924 0.00000 -0.00001 0.00002 0.00001 -3.12924 D74 0.01901 0.00000 -0.00002 0.00002 0.00000 0.01902 D75 0.00250 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D76 -3.13242 0.00000 -0.00001 0.00000 -0.00001 -3.13243 D77 3.13660 -0.00000 0.00000 -0.00000 0.00000 3.13660 D78 -0.00256 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D79 0.00299 -0.00000 -0.00000 -0.00001 -0.00001 0.00299 D80 -3.13616 -0.00000 0.00000 -0.00001 -0.00001 -3.13617 D81 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D83 3.13568 -0.00000 0.00001 -0.00001 0.00000 3.13568 D84 -0.00614 -0.00000 0.00001 -0.00001 -0.00000 -0.00614 D85 0.00316 -0.00000 -0.00000 -0.00008 -0.00008 0.00307 D86 -3.12599 -0.00000 -0.00002 -0.00002 -0.00004 -3.12603 D87 3.13016 -0.00000 0.00001 -0.00004 -0.00004 3.13012 D88 0.00101 0.00000 -0.00001 0.00001 0.00001 0.00102 D89 -2.96449 -0.00000 -0.00021 -0.00012 -0.00034 -2.96483 D90 0.17928 -0.00000 -0.00020 -0.00014 -0.00033 0.17895 D91 0.19224 -0.00000 -0.00022 -0.00016 -0.00039 0.19185 D92 -2.94718 -0.00000 -0.00021 -0.00017 -0.00038 -2.94756 D93 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00179 0.00000 -0.00000 0.00000 -0.00000 -0.00179 D96 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D97 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13908 D98 -0.00258 0.00000 -0.00000 0.00001 0.00000 -0.00258 D99 -0.00230 0.00000 0.00001 -0.00000 0.00001 -0.00229 D100 3.13923 0.00000 0.00000 0.00000 0.00001 3.13924 D101 -3.13129 0.00000 0.00000 -0.00001 -0.00001 -3.13130 D102 0.02328 -0.00000 -0.00001 -0.00002 -0.00003 0.02325 D103 0.00813 -0.00000 -0.00001 0.00000 -0.00001 0.00812 D104 -3.12048 -0.00000 -0.00003 -0.00000 -0.00003 -3.12052 D105 3.13300 -0.00000 -0.00000 0.00001 0.00001 3.13301 D106 -0.00503 -0.00000 -0.00000 0.00001 0.00001 -0.00502 D107 -0.00648 0.00000 0.00001 -0.00000 0.00001 -0.00647 D108 3.13868 0.00000 0.00001 -0.00000 0.00001 3.13870 D109 -0.00432 0.00000 0.00001 -0.00000 0.00001 -0.00431 D110 -3.13952 -0.00000 -0.00001 -0.00000 -0.00001 -3.13953 D111 3.12447 0.00000 0.00003 0.00000 0.00003 3.12450 D112 -0.01073 0.00000 0.00001 0.00000 0.00001 -0.01072 D113 0.00104 0.00000 -0.00001 0.00001 -0.00000 0.00104 D114 -3.13833 0.00000 0.00000 -0.00000 -0.00000 -3.13833 D115 3.13900 -0.00000 -0.00001 0.00000 -0.00000 3.13900 D116 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00125 -0.00000 -0.00001 0.00001 -0.00000 -0.00126 D118 -3.14005 -0.00000 -0.00002 0.00001 -0.00001 -3.14005 D119 3.13398 0.00000 0.00001 0.00000 0.00001 3.13400 D120 -0.00481 0.00000 -0.00000 0.00001 0.00001 -0.00480 D121 0.00288 -0.00000 0.00000 -0.00001 -0.00000 0.00288 D122 -3.14151 0.00000 0.00002 -0.00001 0.00000 -3.14151 D123 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 -0.00000 0.00001 -0.00001 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001586 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-4.377408D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759318 -1.638762 2.626497 2 9 0 -3.561624 -1.007011 1.755069 3 9 0 -6.954980 -0.904150 -1.475044 4 8 0 -0.769961 0.270972 -1.207684 5 7 0 -2.133250 1.985804 0.761160 6 7 0 1.554910 -1.070654 0.258095 7 7 0 -1.851427 2.695506 -0.353035 8 7 0 -3.720871 3.486107 0.630651 9 7 0 8.609288 0.937946 -1.741945 10 6 0 -1.496774 -0.217882 -0.104351 11 6 0 -0.874045 -1.585093 0.303079 12 6 0 -1.376520 0.793132 1.064024 13 6 0 -2.971601 -0.418672 -0.466088 14 6 0 -0.802603 -2.538167 -0.891287 15 6 0 0.487881 -1.409665 0.913375 16 6 0 -3.934053 -0.797530 0.470349 17 6 0 -3.418335 -0.213438 -1.772521 18 6 0 2.653997 -0.966668 1.078922 19 6 0 -5.274722 -0.967134 0.163398 20 6 0 -4.753403 -0.372768 -2.132653 21 6 0 -3.254666 2.459201 1.323826 22 6 0 2.409466 -1.237813 2.402817 23 6 0 -5.661477 -0.747186 -1.152142 24 6 0 3.940777 -0.572484 0.493129 25 6 0 -2.832193 3.583720 -0.385596 26 6 0 5.137919 -0.648409 1.221699 27 6 0 3.979104 -0.104276 -0.829418 28 6 0 6.340204 -0.259524 0.652840 29 6 0 5.176126 0.285777 -1.409880 30 6 0 6.364353 0.211262 -0.668860 31 6 0 7.601658 0.611624 -1.260505 32 1 0 -1.533399 -2.010620 1.066604 33 1 0 -0.325189 1.062029 1.190400 34 1 0 -1.757339 0.384099 1.998474 35 1 0 -0.132346 -2.136873 -1.652814 36 1 0 -1.793799 -2.675163 -1.331579 37 1 0 -0.426256 -3.513854 -0.573062 38 1 0 -0.982273 1.221283 -1.282306 39 1 0 -2.686519 0.073177 -2.519609 40 1 0 -5.988949 -1.257867 0.925023 41 1 0 -5.090642 -0.211510 -3.150796 42 1 0 -3.679905 2.036390 2.222979 43 1 0 3.092552 -1.213564 3.240518 44 1 0 -2.897781 4.326956 -1.168062 45 1 0 5.136450 -1.025633 2.239382 46 1 0 3.052822 -0.049136 -1.391253 47 1 0 7.262668 -0.322531 1.221031 48 1 0 5.199003 0.649868 -2.432074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452980 0.000000 3 F 8.767706 4.686051 0.000000 4 O 4.548265 4.266677 6.301337 0.000000 5 N 4.998390 3.461943 6.049919 2.945429 0.000000 6 N 2.562233 5.331407 8.686179 3.058348 4.816381 7 N 5.871923 4.591025 6.345288 2.788971 1.350752 8 N 7.093643 4.634413 5.845320 4.735445 2.188260 9 N 9.345842 12.811834 15.675171 9.418100 11.079967 10 C 3.816592 2.888559 5.669371 1.408752 2.451620 11 C 2.840602 3.108945 6.372062 2.395457 3.814019 12 C 3.594054 2.914230 6.359784 2.408573 1.444588 13 C 4.997244 2.372301 4.137751 2.423385 2.826742 14 C 3.952635 4.118233 6.392380 2.827090 4.996751 15 C 1.749557 4.155607 7.833024 2.984225 4.292167 16 C 5.233007 1.353917 3.594707 3.737508 3.327823 17 C 6.231828 3.618589 3.615720 2.750923 3.592722 18 C 2.537028 6.252420 9.942791 4.299280 5.633453 19 C 6.551914 2.338742 2.347706 4.868844 4.352701 20 C 7.392045 4.115456 2.358337 4.139780 4.560944 21 C 5.882373 3.506397 5.730456 4.167811 1.340996 22 C 1.712829 6.010554 10.141103 5.041915 5.807152 23 C 7.503308 3.595660 1.342405 4.996665 4.855754 24 C 3.976165 7.620192 11.077058 5.078901 6.596247 25 C 7.017547 5.117551 6.190739 3.987848 2.087321 26 C 4.703871 8.723252 12.392579 6.453697 7.747326 27 C 4.966388 8.022287 10.982295 4.778861 6.652761 28 C 6.078151 9.990989 13.479813 7.368679 8.766565 29 C 6.285251 9.382776 12.189499 5.949542 7.812201 30 C 6.760059 10.290027 13.390247 7.154882 8.797910 31 C 8.184781 11.676153 14.636915 8.378713 10.037128 32 H 2.797872 2.365357 6.089154 3.310723 4.052718 33 H 3.245428 3.882562 7.411111 2.564059 2.075256 34 H 3.289367 2.291261 6.382819 3.356660 2.058571 35 H 4.399509 4.964898 6.935383 2.530299 5.179513 36 H 4.822747 3.928783 5.458466 3.121427 5.120487 37 H 3.893421 4.640581 7.088607 3.853023 5.911024 38 H 5.147012 4.565523 6.342542 0.976594 2.466778 39 H 6.425490 4.495052 4.501782 2.330979 3.837667 40 H 6.969877 2.577559 2.611255 5.841543 5.041296 41 H 8.344830 5.199830 2.600702 4.762012 5.373802 42 H 5.777220 3.081432 5.748762 4.832590 2.128759 43 H 2.449857 6.821091 11.103385 6.075307 6.610006 44 H 7.960078 6.118545 6.627184 4.580415 3.128482 45 H 4.436786 8.711567 12.649679 6.960542 8.006399 46 H 4.891767 7.387000 10.044609 3.840552 5.972371 47 H 6.782431 10.859053 14.482701 8.412731 9.686236 48 H 7.108992 9.850178 12.290247 6.105016 8.108230 6 7 8 9 10 6 N 0.000000 7 N 5.114741 0.000000 8 N 6.981169 2.255550 0.000000 9 N 7.602559 10.697881 12.812305 0.000000 10 C 3.189257 2.945413 4.382507 10.302920 0.000000 11 C 2.483242 4.439515 5.824843 10.024044 1.556617 12 C 3.566019 2.419219 3.596652 10.373562 1.549745 13 C 4.630207 3.311446 4.124505 11.729673 1.531759 14 C 3.005418 5.364801 6.864726 10.069294 2.546540 15 C 1.297255 4.891685 6.462360 8.861110 2.528827 16 C 5.499851 4.149288 4.291933 12.854631 2.570330 17 C 5.439796 3.596123 4.421923 12.082646 2.544643 18 C 1.375705 5.980039 7.788908 6.859325 4.380607 19 C 6.831073 5.039899 4.739634 14.143034 3.860823 20 C 6.782148 4.582882 4.857251 13.432503 3.839743 21 C 6.060336 2.199268 1.323772 12.347735 3.506657 22 C 2.314744 6.420353 7.939585 7.768577 4.752353 23 C 7.360003 5.196844 4.986489 14.382013 4.326983 24 C 2.448627 6.704131 8.671327 5.391842 5.481759 25 C 6.428391 1.323588 1.353527 11.821476 4.039137 26 C 3.734271 7.906485 9.793962 4.832196 6.779595 27 C 2.827240 6.485430 8.620455 4.832964 5.524841 28 C 4.869579 8.766232 10.735710 3.509654 7.873583 29 C 4.211325 7.504014 9.672767 3.510299 6.818041 30 C 5.062934 8.588962 10.682934 2.592164 7.893045 31 C 6.457505 9.722494 11.833798 1.163439 9.209031 32 H 3.327893 4.925864 5.932039 10.929597 2.141585 33 H 2.992040 2.716586 4.209527 9.404198 2.164986 34 H 4.014500 3.298644 3.917761 11.034693 2.202759 35 H 2.763192 5.291177 7.050505 9.267072 2.818143 36 H 4.039228 5.459391 6.747236 11.020308 2.762705 37 H 3.253470 6.374612 7.829614 10.140309 3.497017 38 H 3.750081 1.947385 4.035932 9.606747 1.929634 39 H 5.197471 3.502575 4.758373 11.355520 2.708077 40 H 7.575595 5.863589 5.266509 15.001428 4.724491 41 H 7.518113 5.174043 5.463331 13.820065 4.711343 42 H 6.396700 3.227013 2.153802 12.959610 3.906951 43 H 3.358513 7.255162 8.678769 7.738754 5.765539 44 H 7.141049 2.102560 2.149389 12.009470 4.873383 45 H 4.093282 8.330542 10.069555 5.636242 7.081328 46 H 2.451039 5.715122 7.903730 5.654346 4.731112 47 H 5.836561 9.728976 11.640120 3.490189 8.859764 48 H 4.845268 7.629915 9.848283 3.491319 7.141759 11 12 13 14 15 11 C 0.000000 12 C 2.547052 0.000000 13 C 2.520297 2.520713 0.000000 14 C 1.529694 3.905147 3.062288 0.000000 15 C 1.502690 2.889809 3.853959 2.489110 0.000000 16 C 3.164156 3.069793 1.395264 3.832734 4.486031 17 C 3.558506 3.637057 1.395873 3.608738 4.889122 18 C 3.664896 4.397975 5.859583 4.277782 2.217141 19 C 4.446049 4.371000 2.449781 4.855961 5.828026 20 C 4.738348 4.793892 2.440156 4.673196 6.150162 21 C 4.802666 2.524028 3.400892 5.991079 5.398448 22 C 3.912920 4.500088 6.152844 4.781153 2.437306 23 C 5.073388 5.064073 2.795358 5.185009 6.520724 24 C 4.923820 5.519462 6.980310 5.317910 3.577704 25 C 5.570032 3.465223 4.005628 6.469348 6.135479 26 C 6.153450 6.673890 8.286478 6.582226 4.722015 27 C 5.198886 5.750927 6.967291 5.365852 4.114608 28 C 7.343355 7.799038 9.380141 7.654818 5.969958 29 C 6.560408 7.022448 8.232402 6.632405 5.500153 30 C 7.521035 7.953777 9.359379 7.679459 6.297920 31 C 8.894262 9.275994 10.653000 8.982712 7.708255 32 H 1.094894 2.808138 2.636640 2.155390 2.114284 33 H 2.845319 1.092507 3.455419 4.186020 2.616696 34 H 2.744502 1.088820 2.862331 4.219227 3.071814 35 H 2.163353 4.184986 3.524472 1.090966 2.738401 36 H 2.169402 4.235812 2.688502 1.093204 3.442000 37 H 2.165238 4.704591 4.008787 1.093100 2.733633 38 H 3.225044 2.417439 2.704273 3.783999 3.728841 39 H 3.741990 3.882893 2.130760 3.608281 4.905202 40 H 5.162958 5.049794 3.426926 5.642370 6.478619 41 H 5.621003 5.706901 3.426501 5.376430 7.005210 42 H 4.967294 2.862595 3.709462 6.237315 5.564243 43 H 4.949795 5.360649 7.151555 5.830833 3.498337 44 H 6.419665 4.447962 4.797834 7.183057 6.978819 45 H 6.339425 6.863537 8.569041 6.881947 4.849224 46 H 4.544250 5.133895 6.106240 4.616227 3.706922 47 H 8.285095 8.712343 10.372844 8.626676 6.868352 48 H 7.025526 7.448538 8.471461 6.968276 6.134197 16 17 18 19 20 16 C 0.000000 17 C 2.374363 0.000000 18 C 6.618261 6.750652 0.000000 19 C 1.385777 2.786040 7.981402 0.000000 20 C 2.761770 1.391937 8.095462 2.428352 0.000000 21 C 3.434572 4.093550 6.834387 4.143307 4.713121 22 C 6.645939 7.241965 1.373322 8.008434 8.522058 23 C 2.370445 2.387770 8.612371 1.388742 1.387872 24 C 7.878077 7.708346 1.467766 9.229837 9.084238 25 C 4.598053 4.084793 7.276615 5.193998 4.732553 26 C 9.104253 9.075463 2.508294 10.471135 10.448248 27 C 8.049102 7.458113 2.478182 9.346844 8.833299 28 C 10.289952 10.055525 3.777528 11.646750 11.438528 29 C 9.365051 8.616581 3.758176 10.642613 9.977556 30 C 10.410217 9.853904 4.267201 11.728143 11.228904 31 C 11.749647 11.062691 5.695900 13.050714 12.424862 32 H 2.755040 3.852724 4.315585 3.987750 4.825581 33 H 4.123145 4.469146 3.606049 5.447028 5.719300 34 H 2.910240 4.163696 4.704257 4.191100 5.159017 35 H 4.555726 3.809417 4.073754 5.577719 4.969555 36 H 3.369442 2.982220 5.339697 4.155616 3.834318 37 H 4.557605 4.613456 4.324947 5.525919 5.569824 38 H 3.982513 2.869343 4.856438 5.030343 4.181568 39 H 3.354746 1.084363 6.523175 3.870345 2.149561 40 H 2.154353 3.869837 8.649220 1.083844 3.414580 41 H 3.846272 2.167085 8.856648 3.404223 1.084597 42 H 3.341767 4.592839 7.102503 3.975735 5.091951 43 H 7.564397 8.277829 2.219411 8.918558 9.546565 44 H 5.478924 4.609938 7.993350 5.953992 5.144043 45 H 9.244216 9.483637 2.740933 10.616291 10.832825 46 H 7.269256 6.484461 2.665087 8.521013 7.848029 47 H 11.231906 11.093110 4.655637 12.598423 12.475403 48 H 9.691838 8.685552 4.627887 10.911008 10.009287 21 22 23 24 25 21 C 0.000000 22 C 6.849418 0.000000 23 C 4.712120 8.832812 0.000000 24 C 7.852105 2.536629 9.743753 0.000000 25 C 2.089294 7.648361 5.229646 7.994955 0.000000 26 C 8.950036 3.030989 11.057659 1.403470 9.166078 27 C 7.970902 3.767760 9.667382 1.403502 7.758354 28 C 9.995160 4.412502 12.146446 2.425016 9.999087 29 C 9.125523 4.950999 10.889770 2.425725 8.721167 30 C 10.077180 5.213076 12.073640 2.799679 9.799499 31 C 11.311590 6.618097 13.332999 4.228404 10.884120 32 H 4.796689 4.234250 4.853878 5.688911 5.923883 33 H 3.248341 3.773271 6.102191 4.621286 3.889441 34 H 2.646354 4.489583 5.142809 5.970731 4.132394 35 H 6.303425 4.870037 5.723041 4.862377 6.451372 36 H 5.962130 5.803372 4.325301 6.374651 6.414574 37 H 6.875716 4.698674 5.949565 5.372094 7.496615 38 H 3.672620 5.579532 5.078067 5.532286 3.131677 39 H 4.559374 7.205417 3.375402 7.308523 4.110857 40 H 4.631624 8.527464 2.163943 9.962717 5.926533 41 H 5.525011 9.388692 2.146489 9.745512 5.210633 42 H 1.080775 6.916154 4.802746 8.238531 3.149208 43 H 7.579583 1.081174 9.805407 2.945949 8.441874 44 H 3.134547 8.478485 5.777992 8.574960 1.081183 45 H 9.131984 2.740105 11.321449 2.164343 9.572665 46 H 7.310801 4.027634 8.745483 2.147848 6.988734 47 H 10.879472 5.078182 13.147084 3.409880 10.942864 48 H 9.425761 5.892455 11.024519 3.410878 8.791795 26 27 28 29 30 26 C 0.000000 27 C 2.417853 0.000000 28 C 1.385757 2.792129 0.000000 29 C 2.792735 1.386341 2.430482 0.000000 30 C 2.411927 2.411381 1.403251 1.402336 0.000000 31 C 3.717396 3.717694 2.451745 2.451876 1.428726 32 H 6.810738 6.133248 8.076581 7.511600 8.385886 33 H 5.724695 4.895597 6.816374 6.134207 6.995044 34 H 7.015271 6.414223 8.233783 7.726544 8.550230 35 H 6.184985 4.659769 7.122807 5.840216 6.977750 36 H 7.660005 6.339403 8.714083 7.573186 8.679061 37 H 6.510913 5.576570 7.607791 6.820861 7.745840 38 H 6.871865 5.155334 7.717270 6.230355 7.441060 39 H 8.702867 6.878863 9.573759 7.943417 9.239190 40 H 11.147495 10.186800 12.372501 11.510582 12.542044 41 H 11.132522 9.362723 12.047166 10.425191 11.728412 42 H 9.271716 8.518215 10.398998 9.730961 10.610417 43 H 2.928917 4.310553 4.260694 5.311827 5.293208 44 H 9.748727 8.187920 10.473388 9.032031 10.147673 45 H 1.085348 3.406741 2.133791 3.877949 3.390506 46 H 3.396215 1.084756 3.876785 2.149635 3.399396 47 H 2.149595 3.877341 1.085242 3.412534 2.159536 48 H 3.878055 2.150673 3.412628 1.085342 2.158550 31 32 33 34 35 31 C 0.000000 32 H 9.784726 0.000000 33 H 8.309315 3.303977 0.000000 34 H 9.912797 2.579381 1.778658 0.000000 35 H 8.217235 3.061720 4.284160 4.725231 0.000000 36 H 9.954026 2.502141 4.741708 4.522130 1.775775 37 H 9.052047 2.484750 4.904969 4.855781 1.774352 38 H 8.605581 4.033152 2.563474 3.473489 3.483800 39 H 10.378914 4.304977 4.507535 4.623108 3.487041 40 H 13.891585 4.520908 6.126215 4.664212 6.458924 41 H 12.858663 5.803209 6.570953 6.162844 5.525909 42 H 11.892783 4.724720 3.642762 2.544942 6.709924 43 H 6.627409 5.173067 4.589364 5.255154 5.932720 44 H 11.137794 6.857124 4.779155 5.183984 7.047248 45 H 4.583348 6.843426 5.940387 7.040575 6.644114 46 H 4.598435 5.560747 4.394381 5.900474 3.817375 47 H 2.673122 8.957918 7.713205 9.080984 8.138615 48 H 2.673347 8.040160 6.618829 8.251732 6.066008 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980363 4.820135 0.000000 39 H 3.124378 4.665257 2.398649 0.000000 40 H 4.969936 6.186864 6.007103 4.954111 0.000000 41 H 4.499812 6.269504 4.735277 2.501850 4.302804 42 H 6.196048 7.014933 4.497627 5.228113 4.227115 43 H 6.849582 5.675979 6.556570 8.260292 9.372147 44 H 7.090500 8.242619 3.650675 4.468327 6.717632 45 H 7.968755 6.711541 7.408758 9.222484 11.205176 46 H 5.512651 4.977720 4.231764 5.850486 9.411684 47 H 9.698984 8.516036 8.753806 10.636508 13.287883 48 H 7.820883 7.241274 6.313213 7.907066 11.835532 41 42 43 44 45 41 H 0.000000 42 H 5.993387 0.000000 43 H 10.431571 7.580486 0.000000 44 H 5.416415 4.166242 9.274537 0.000000 45 H 11.589229 9.332972 2.283661 10.237664 0.000000 46 H 8.332969 7.920967 4.776063 7.389836 4.298437 47 H 13.104559 11.238698 4.718277 11.426296 2.460122 48 H 10.350620 10.120621 6.331494 8.982016 4.963237 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485560 4.306907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865618 0.0628662 0.0602233 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6204729289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5661946315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 -0.000014 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3479 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2984 209. Error on total polarization charges = 0.00965 SCF Done: E(RAPFD) = -1794.26097955 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000551 -0.000003155 -0.000009437 2 9 -0.000001560 -0.000000744 -0.000001657 3 9 -0.000002812 0.000000593 0.000002673 4 8 0.000007197 -0.000001335 -0.000002164 5 7 0.000005902 0.000004768 0.000009183 6 7 0.000005432 0.000002816 -0.000001344 7 7 -0.000000604 0.000002107 -0.000002434 8 7 0.000001731 -0.000003431 -0.000000423 9 7 -0.000001368 0.000000979 -0.000003536 10 6 -0.000001768 -0.000007817 0.000005834 11 6 -0.000002057 0.000007669 -0.000006035 12 6 0.000001864 0.000000020 0.000001488 13 6 -0.000001051 0.000001767 -0.000008893 14 6 0.000000141 -0.000003305 -0.000002723 15 6 -0.000002309 -0.000002769 0.000012667 16 6 -0.000004805 -0.000003880 0.000008867 17 6 0.000000783 0.000001652 0.000003318 18 6 -0.000006257 -0.000003906 -0.000005815 19 6 0.000003024 0.000000273 0.000004536 20 6 -0.000006274 -0.000000205 0.000003695 21 6 -0.000001610 -0.000006201 0.000002177 22 6 0.000004191 0.000000844 0.000001589 23 6 0.000004871 0.000002700 -0.000003325 24 6 0.000002571 -0.000001111 -0.000001556 25 6 -0.000003255 0.000004547 0.000007334 26 6 0.000003361 0.000000583 -0.000002170 27 6 -0.000001540 0.000001197 -0.000006236 28 6 -0.000002284 -0.000002272 0.000000832 29 6 -0.000000139 0.000000081 0.000000617 30 6 0.000000773 0.000001745 -0.000006368 31 6 -0.000000863 0.000000184 -0.000000893 32 1 0.000001533 -0.000001138 -0.000000238 33 1 0.000000119 -0.000001018 0.000000555 34 1 0.000000093 -0.000001493 -0.000000292 35 1 -0.000000371 0.000001440 -0.000001022 36 1 -0.000000044 0.000001085 -0.000000098 37 1 -0.000000553 0.000001100 -0.000001826 38 1 -0.000002727 0.000002222 0.000001350 39 1 -0.000000648 0.000001016 0.000002065 40 1 -0.000000172 -0.000000704 0.000001651 41 1 -0.000001314 0.000001970 0.000001758 42 1 0.000001032 0.000001848 0.000004128 43 1 0.000001600 -0.000001732 -0.000002015 44 1 0.000000218 0.000000447 0.000003198 45 1 0.000000758 -0.000001013 -0.000002769 46 1 0.000000283 0.000000747 -0.000000736 47 1 0.000001033 -0.000000783 -0.000002845 48 1 -0.000001571 0.000001613 -0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012667 RMS 0.000003359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007892 RMS 0.000001611 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.24D-09 DEPred=-4.38D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00286 0.00371 0.00591 0.00679 Eigenvalues --- 0.01004 0.01017 0.01336 0.01515 0.01584 Eigenvalues --- 0.01781 0.01813 0.01884 0.02047 0.02056 Eigenvalues --- 0.02060 0.02121 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02183 0.02197 0.02197 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02423 0.02500 0.02528 0.02700 0.02806 Eigenvalues --- 0.03989 0.04634 0.04928 0.05169 0.05596 Eigenvalues --- 0.05652 0.05685 0.05898 0.06574 0.06632 Eigenvalues --- 0.07209 0.07893 0.08591 0.09191 0.12737 Eigenvalues --- 0.14761 0.15705 0.15938 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16027 0.16107 0.16166 0.16429 0.16963 Eigenvalues --- 0.17443 0.19185 0.20455 0.21997 0.22350 Eigenvalues --- 0.22712 0.22976 0.23520 0.23877 0.24153 Eigenvalues --- 0.24524 0.24704 0.24762 0.24989 0.25024 Eigenvalues --- 0.25095 0.25180 0.25777 0.25924 0.27193 Eigenvalues --- 0.27537 0.28777 0.29417 0.30197 0.31709 Eigenvalues --- 0.32610 0.32981 0.34236 0.34414 0.34452 Eigenvalues --- 0.34533 0.34641 0.34737 0.34912 0.35337 Eigenvalues --- 0.35342 0.35364 0.35419 0.35463 0.35531 Eigenvalues --- 0.35626 0.35888 0.35905 0.36122 0.36184 Eigenvalues --- 0.37377 0.41236 0.41559 0.42123 0.42463 Eigenvalues --- 0.42855 0.43421 0.44830 0.45334 0.46204 Eigenvalues --- 0.46498 0.46864 0.47380 0.47527 0.47894 Eigenvalues --- 0.48444 0.49046 0.49194 0.52008 0.52633 Eigenvalues --- 0.52957 0.54734 0.56158 0.56839 0.61287 Eigenvalues --- 0.62890 0.66154 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.05237983D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78077 -0.78077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022360 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30618 -0.00001 -0.00001 -0.00001 -0.00003 3.30616 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55853 -0.00000 -0.00000 -0.00000 -0.00001 2.55852 R4 2.53678 0.00000 0.00001 0.00000 0.00001 2.53679 R5 2.66215 0.00000 0.00001 0.00001 0.00002 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55255 0.00001 0.00001 0.00001 0.00001 2.55256 R8 2.72988 0.00000 0.00000 0.00001 0.00001 2.72988 R9 2.53412 0.00000 -0.00001 0.00000 -0.00001 2.53411 R10 2.45146 0.00000 -0.00000 0.00001 0.00000 2.45146 R11 2.59971 -0.00000 -0.00001 -0.00000 -0.00001 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00001 2.50157 R14 2.55779 -0.00000 -0.00001 -0.00000 -0.00001 2.55779 R15 2.19858 -0.00000 -0.00000 0.00000 -0.00000 2.19858 R16 2.94158 -0.00000 -0.00001 -0.00001 -0.00002 2.94156 R17 2.92859 0.00001 -0.00001 0.00002 0.00000 2.92860 R18 2.89460 0.00001 -0.00002 0.00002 0.00001 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83967 0.00000 0.00000 0.00000 0.00001 2.83968 R21 2.06905 -0.00000 0.00001 -0.00000 0.00000 2.06905 R22 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 0.00000 2.05757 R24 2.63667 0.00001 0.00000 0.00001 0.00001 2.63668 R25 2.63782 -0.00000 -0.00001 -0.00000 -0.00001 2.63781 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06586 -0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61874 -0.00000 0.00001 -0.00000 0.00000 2.61874 R30 2.63038 0.00000 0.00000 0.00000 0.00001 2.63039 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59520 0.00000 0.00000 0.00000 0.00001 2.59521 R33 2.77367 0.00000 -0.00000 0.00000 0.00000 2.77368 R34 2.62434 0.00000 -0.00001 0.00000 -0.00000 2.62434 R35 2.04817 0.00000 -0.00000 0.00000 -0.00000 2.04817 R36 2.62270 -0.00000 -0.00000 -0.00001 -0.00001 2.62269 R37 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04312 0.00000 -0.00000 -0.00000 -0.00000 2.04312 R40 2.65217 0.00000 -0.00000 0.00000 0.00000 2.65218 R41 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61870 -0.00000 -0.00000 -0.00000 -0.00001 2.61870 R44 2.05101 -0.00000 0.00000 -0.00000 0.00000 2.05101 R45 2.61980 -0.00000 0.00000 -0.00000 0.00000 2.61981 R46 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R47 2.65176 0.00000 -0.00000 0.00000 0.00000 2.65176 R48 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R49 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69990 -0.00000 0.00001 -0.00000 0.00000 2.69990 A1 1.56174 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86017 -0.00000 0.00000 -0.00001 -0.00001 1.86016 A3 2.09143 0.00000 -0.00001 0.00001 0.00000 2.09143 A4 1.91251 -0.00000 -0.00000 -0.00000 -0.00000 1.91251 A5 2.26732 -0.00000 0.00000 -0.00001 -0.00001 2.26730 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79085 -0.00000 0.00000 0.00001 0.00001 1.79085 A8 1.79043 0.00000 0.00000 0.00001 0.00001 1.79044 A9 1.87904 -0.00000 0.00001 -0.00002 -0.00001 1.87903 A10 1.90080 -0.00000 0.00000 -0.00001 -0.00000 1.90080 A11 1.93615 0.00000 -0.00003 0.00002 -0.00001 1.93615 A12 1.92263 -0.00000 -0.00000 -0.00001 -0.00001 1.92262 A13 1.90907 0.00000 0.00001 0.00000 0.00002 1.90909 A14 1.91588 0.00000 0.00000 0.00001 0.00001 1.91589 A15 1.94073 0.00000 -0.00000 0.00001 0.00001 1.94074 A16 1.94587 -0.00000 0.00002 -0.00000 0.00001 1.94589 A17 1.85768 0.00000 -0.00000 0.00001 0.00000 1.85768 A18 1.92571 -0.00000 -0.00000 -0.00001 -0.00001 1.92571 A19 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A20 1.88383 -0.00000 -0.00001 -0.00000 -0.00001 1.88382 A21 1.91761 0.00001 -0.00001 0.00003 0.00002 1.91762 A22 1.90195 -0.00000 -0.00001 0.00001 0.00000 1.90196 A23 1.88270 -0.00000 0.00001 -0.00001 -0.00001 1.88269 A24 1.89911 -0.00000 0.00000 0.00000 0.00000 1.89911 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90684 0.00000 0.00001 -0.00000 0.00001 1.90686 A27 2.14273 0.00000 -0.00001 0.00000 -0.00001 2.14272 A28 2.10586 0.00000 -0.00000 0.00000 0.00000 2.10586 A29 2.03455 -0.00000 0.00001 -0.00000 0.00000 2.03456 A30 1.92253 -0.00000 -0.00002 0.00000 -0.00001 1.92252 A31 1.92858 -0.00000 0.00001 -0.00001 0.00000 1.92858 A32 1.92293 -0.00000 0.00001 -0.00001 0.00001 1.92294 A33 1.89864 0.00000 -0.00000 0.00000 0.00000 1.89864 A34 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 0.00000 -0.00000 0.00000 1.98364 A37 2.12117 0.00000 -0.00000 0.00001 0.00001 2.12118 A38 2.17832 -0.00000 -0.00000 -0.00001 -0.00001 2.17831 A39 2.08187 0.00000 0.00000 0.00000 0.00001 2.08188 A40 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15546 -0.00000 -0.00001 -0.00000 -0.00001 2.15545 A42 2.13209 0.00000 -0.00000 0.00000 -0.00000 2.13209 A43 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05747 A44 2.09360 0.00000 0.00001 -0.00000 0.00000 2.09360 A45 2.00204 0.00000 -0.00001 0.00000 -0.00000 2.00204 A46 2.07440 0.00000 -0.00001 0.00000 -0.00001 2.07439 A47 2.20665 -0.00000 0.00002 -0.00000 0.00001 2.20667 A48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04864 A49 2.11146 0.00000 -0.00001 0.00000 -0.00001 2.11145 A50 2.12308 -0.00000 0.00001 -0.00001 0.00001 2.12309 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06650 A52 2.12244 0.00000 -0.00000 0.00000 -0.00000 2.12244 A53 2.09424 0.00000 0.00001 -0.00000 0.00001 2.09425 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.14124 0.00000 0.00001 0.00001 0.00002 2.14126 A56 2.21499 -0.00000 -0.00001 -0.00000 -0.00002 2.21497 A57 1.92160 -0.00000 -0.00000 -0.00001 -0.00001 1.92159 A58 2.10918 0.00000 -0.00000 0.00000 -0.00000 2.10918 A59 2.25234 0.00000 0.00000 0.00001 0.00001 2.25235 A60 2.06882 -0.00000 -0.00000 -0.00000 -0.00001 2.06881 A61 2.08526 0.00000 -0.00001 0.00000 -0.00000 2.08525 A62 2.12911 0.00000 0.00001 -0.00000 0.00001 2.12912 A63 2.12480 -0.00000 0.00001 0.00000 0.00001 2.12481 A64 2.08245 0.00000 0.00000 -0.00000 0.00000 2.08245 A65 2.07594 0.00000 -0.00001 0.00000 -0.00001 2.07593 A66 2.00385 -0.00000 -0.00000 -0.00001 -0.00001 2.00384 A67 2.12241 -0.00000 0.00001 -0.00000 0.00001 2.12242 A68 2.15690 0.00000 -0.00001 0.00001 0.00000 2.15691 A69 2.10804 0.00000 0.00000 0.00000 0.00001 2.10805 A70 2.09949 -0.00000 0.00000 -0.00000 0.00000 2.09949 A71 2.07558 0.00000 -0.00001 -0.00000 -0.00001 2.07558 A72 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07339 0.00000 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D97 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13907 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00229 -0.00000 0.00000 -0.00001 -0.00000 -0.00230 D100 3.13924 -0.00000 0.00000 -0.00000 0.00000 3.13924 D101 -3.13130 0.00000 -0.00001 -0.00001 -0.00001 -3.13131 D102 0.02325 -0.00000 -0.00002 -0.00001 -0.00004 0.02322 D103 0.00812 -0.00000 -0.00001 -0.00001 -0.00002 0.00810 D104 -3.12052 -0.00000 -0.00003 -0.00002 -0.00004 -3.12056 D105 3.13301 -0.00000 0.00000 0.00000 0.00001 3.13301 D106 -0.00502 -0.00000 0.00001 0.00000 0.00001 -0.00501 D107 -0.00647 0.00000 0.00001 0.00001 0.00002 -0.00645 D108 3.13870 0.00000 0.00001 0.00001 0.00002 3.13871 D109 -0.00431 0.00000 0.00001 0.00001 0.00001 -0.00430 D110 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D111 3.12450 0.00000 0.00002 0.00001 0.00003 3.12454 D112 -0.01072 0.00000 0.00001 0.00001 0.00002 -0.01070 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D114 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D115 3.13900 0.00000 -0.00000 0.00000 -0.00000 3.13900 D116 -0.00037 -0.00000 -0.00000 -0.00000 -0.00001 -0.00037 D117 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00125 D118 -3.14005 -0.00000 -0.00000 -0.00000 -0.00001 -3.14006 D119 3.13400 0.00000 0.00001 0.00001 0.00002 3.13402 D120 -0.00480 0.00000 0.00001 0.00000 0.00001 -0.00479 D121 0.00288 -0.00000 -0.00000 -0.00001 -0.00001 0.00287 D122 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 -0.00000 -0.00000 -0.00000 -0.00001 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001463 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-2.503720D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759361 -1.639179 2.626449 2 9 0 -3.561671 -1.007053 1.755048 3 9 0 -6.954992 -0.903915 -1.475087 4 8 0 -0.769910 0.270890 -1.207658 5 7 0 -2.133110 1.985788 0.761211 6 7 0 1.554867 -1.070678 0.258126 7 7 0 -1.851228 2.695499 -0.352971 8 7 0 -3.720716 3.486095 0.630612 9 7 0 8.609122 0.938214 -1.742017 10 6 0 -1.496760 -0.217946 -0.104328 11 6 0 -0.874075 -1.585166 0.303092 12 6 0 -1.376466 0.793052 1.064059 13 6 0 -2.971594 -0.418670 -0.466091 14 6 0 -0.802667 -2.538248 -0.891270 15 6 0 0.487863 -1.409801 0.913389 16 6 0 -3.934072 -0.797515 0.470334 17 6 0 -3.418306 -0.213370 -1.772517 18 6 0 2.653974 -0.966775 1.078928 19 6 0 -5.274747 -0.967041 0.163363 20 6 0 -4.753383 -0.372625 -2.132664 21 6 0 -3.254557 2.459180 1.323810 22 6 0 2.409482 -1.238094 2.402799 23 6 0 -5.661475 -0.747029 -1.152173 24 6 0 3.940724 -0.572493 0.493132 25 6 0 -2.831968 3.583743 -0.385564 26 6 0 5.137834 -0.648015 1.221799 27 6 0 3.979059 -0.104588 -0.829520 28 6 0 6.340087 -0.259061 0.652926 29 6 0 5.176054 0.285539 -1.409994 30 6 0 6.364248 0.211410 -0.668886 31 6 0 7.601519 0.611851 -1.260550 32 1 0 -1.533435 -2.010676 1.066625 33 1 0 -0.325121 1.061874 1.190468 34 1 0 -1.757346 0.384016 1.998484 35 1 0 -0.132410 -2.136958 -1.652802 36 1 0 -1.793871 -2.675222 -1.331552 37 1 0 -0.426333 -3.513942 -0.573055 38 1 0 -0.982170 1.221217 -1.282252 39 1 0 -2.686467 0.073231 -2.519586 40 1 0 -5.988991 -1.257765 0.924976 41 1 0 -5.090606 -0.211313 -3.150803 42 1 0 -3.679858 2.036390 2.222945 43 1 0 3.092588 -1.213955 3.240487 44 1 0 -2.897506 4.326993 -1.168023 45 1 0 5.136368 -1.024962 2.239585 46 1 0 3.052808 -0.049740 -1.391433 47 1 0 7.262521 -0.321756 1.221202 48 1 0 5.198927 0.649390 -2.432274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453116 0.000000 3 F 8.767808 4.686047 0.000000 4 O 4.548342 4.266696 6.301343 0.000000 5 N 4.998589 3.462022 6.049955 2.945443 0.000000 6 N 2.562221 5.331396 8.686169 3.058254 4.816249 7 N 5.872099 4.591106 6.345339 2.788990 1.350759 8 N 7.093863 4.634440 5.845228 4.735402 2.188257 9 N 9.345865 12.811781 15.675023 9.417914 11.079671 10 C 3.816691 2.888568 5.669376 1.408762 2.451641 11 C 2.840602 3.108949 6.372094 2.395446 3.814021 12 C 3.594240 2.914269 6.359789 2.408581 1.444593 13 C 4.997346 2.372308 4.137753 2.423391 2.826790 14 C 3.952544 4.118211 6.392417 2.827089 4.996766 15 C 1.749543 4.155637 7.833059 2.984218 4.292165 16 C 5.233120 1.353912 3.594710 3.737522 3.327890 17 C 6.231912 3.618591 3.615724 2.750922 3.592743 18 C 2.537027 6.252440 9.942795 4.299218 5.633360 19 C 6.552025 2.338738 2.347706 4.868853 4.352758 20 C 7.392135 4.115456 2.358338 4.139783 4.560971 21 C 5.882598 3.506431 5.730397 4.167783 1.340992 22 C 1.712830 6.010627 10.141156 5.041921 5.807183 23 C 7.503403 3.595653 1.342413 4.996663 4.855789 24 C 3.976170 7.620184 11.077019 5.078785 6.596069 25 C 7.017747 5.117626 6.190756 3.987845 2.087332 26 C 4.703878 8.723224 12.392542 6.453533 7.746979 27 C 4.966402 8.022284 10.982219 4.778774 6.652722 28 C 6.078159 9.990945 13.479740 7.368493 8.766193 29 C 6.285267 9.382756 12.189393 5.949424 7.812097 30 C 6.760079 10.289994 13.390148 7.154720 8.797652 31 C 8.184805 11.676108 14.636789 8.378537 10.036844 32 H 2.797852 2.365360 6.089212 3.310721 4.052729 33 H 3.245586 3.882585 7.411120 2.564080 2.075260 34 H 3.289601 2.291272 6.382789 3.356662 2.058571 35 H 4.399436 4.964872 6.935387 2.530275 5.179507 36 H 4.822671 3.928741 5.458507 3.121445 5.120523 37 H 3.893255 4.640571 7.088673 3.853014 5.911039 38 H 5.147110 4.565545 6.342552 0.976596 2.466774 39 H 6.425556 4.495052 4.501788 2.330969 3.837670 40 H 6.969989 2.577549 2.611258 5.841551 5.041356 41 H 8.344912 5.199829 2.600703 4.762010 5.373815 42 H 5.777482 3.081468 5.748681 4.832580 2.128768 43 H 2.449858 6.821180 11.103451 6.075331 6.610074 44 H 7.960270 6.118619 6.627207 4.580415 3.128495 45 H 4.436791 8.711543 12.649681 6.960377 8.005968 46 H 4.891788 7.387024 10.044534 3.840540 5.972520 47 H 6.782434 10.858994 14.482630 8.412523 9.685775 48 H 7.109007 9.850155 12.290106 6.104914 8.108211 6 7 8 9 10 6 N 0.000000 7 N 5.114588 0.000000 8 N 6.981025 2.255541 0.000000 9 N 7.602548 10.697496 12.811946 0.000000 10 C 3.189194 2.945443 4.382469 10.302795 0.000000 11 C 2.483239 4.439520 5.824803 10.024018 1.556605 12 C 3.565912 2.419231 3.596647 10.373384 1.549748 13 C 4.630168 3.311504 4.124455 11.729540 1.531762 14 C 3.005468 5.364825 6.864681 10.069326 2.546535 15 C 1.297256 4.891676 6.462344 8.861107 2.528833 16 C 5.499828 4.149363 4.291914 12.854531 2.570336 17 C 5.439755 3.596159 4.421823 12.082471 2.544643 18 C 1.375699 5.979919 7.788820 6.859337 4.380575 19 C 6.831058 5.039969 4.739594 14.142924 3.860827 20 C 6.782122 4.582924 4.857140 13.432329 3.839748 21 C 6.060210 2.199267 1.323776 12.347450 3.506627 22 C 2.314739 6.420364 7.939644 7.768613 4.752381 23 C 7.359979 5.196894 4.986402 14.381861 4.326980 24 C 2.448618 6.703907 8.671142 5.391852 5.481688 25 C 6.428241 1.323590 1.353522 11.821054 4.039147 26 C 3.734295 7.906072 9.793583 4.832202 6.779485 27 C 2.827191 6.485355 8.620413 4.832967 5.524794 28 C 4.869591 8.765779 10.735290 3.509664 7.873455 29 C 4.211287 7.503858 9.672649 3.510297 6.817969 30 C 5.062928 8.588628 10.682638 2.592164 7.892941 31 C 6.457498 9.722125 11.833460 1.163437 9.208915 32 H 3.327893 4.925883 5.932014 10.929587 2.141578 33 H 2.991889 2.716604 4.209555 9.404013 2.164989 34 H 4.014441 3.298653 3.917753 11.034588 2.202745 35 H 2.763242 5.291175 7.050436 9.267095 2.818125 36 H 4.039268 5.459446 6.747195 11.020330 2.762708 37 H 3.253545 6.374630 7.829578 10.140396 3.497014 38 H 3.749947 1.947391 4.035884 9.606475 1.929637 39 H 5.197416 3.502589 4.758262 11.355314 2.708073 40 H 7.575585 5.863661 5.266491 15.001336 4.724492 41 H 7.518086 5.174069 5.463197 13.819864 4.711346 42 H 6.396619 3.227020 2.153796 12.959396 3.906936 43 H 3.358510 7.255211 8.678884 7.738820 5.765582 44 H 7.140895 2.102565 2.149388 12.008987 4.873398 45 H 4.093339 8.330047 10.069080 5.636243 7.081215 46 H 2.450956 5.715269 7.903886 5.654343 4.731121 47 H 5.836584 9.728426 11.639589 3.490204 8.859617 48 H 4.845210 7.629859 9.848259 3.491318 7.141697 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520306 2.520726 0.000000 14 C 1.529694 3.905140 3.062292 0.000000 15 C 1.502694 2.889806 3.853978 2.489107 0.000000 16 C 3.164166 3.069815 1.395271 3.832730 4.486056 17 C 3.558523 3.637054 1.395868 3.608770 4.889140 18 C 3.664895 4.397915 5.859566 4.277800 2.217141 19 C 4.446068 4.371016 2.449784 4.855970 5.828057 20 C 4.738375 4.793893 2.440156 4.673237 6.150189 21 C 4.802635 2.524021 3.400858 5.991046 5.398441 22 C 3.912924 4.500131 6.152883 4.781129 2.437303 23 C 5.073409 5.064074 2.795352 5.185032 6.520749 24 C 4.923810 5.519345 6.980251 5.317943 3.577702 25 C 5.570028 3.465234 4.005656 6.469356 6.135473 26 C 6.153480 6.673653 8.286397 6.582369 4.722040 27 C 5.198829 5.750916 6.967230 5.365763 4.114579 28 C 7.343369 7.798792 9.380036 7.654944 5.969972 29 C 6.560355 7.022394 8.232315 6.632341 5.500129 30 C 7.521020 7.953619 9.359277 7.679501 6.297922 31 C 8.894243 9.275821 10.652880 8.982752 7.708255 32 H 1.094896 2.808119 2.636665 2.155390 2.114279 33 H 2.845278 1.092506 3.455433 4.185996 2.616656 34 H 2.744486 1.088820 2.862313 4.219208 3.071835 35 H 2.163345 4.184969 3.524452 1.090966 2.738400 36 H 2.169403 4.235812 2.688509 1.093205 3.442000 37 H 2.165244 4.704582 4.008803 1.093100 2.733620 38 H 3.225025 2.417431 2.704284 3.784001 3.728819 39 H 3.742000 3.882881 2.130753 3.608315 4.905209 40 H 5.162974 5.049810 3.426928 5.642371 6.478648 41 H 5.621032 5.706895 3.426498 5.376480 7.005237 42 H 4.967286 2.862608 3.709430 6.237297 5.564267 43 H 4.949797 5.360723 7.151608 5.830795 3.498333 44 H 6.419663 4.447976 4.797865 7.183068 6.978810 45 H 6.339500 6.863238 8.568974 6.882182 4.849278 46 H 4.544156 5.134024 6.106208 4.616007 3.706874 47 H 8.285126 8.712037 10.372726 8.626855 6.868376 48 H 7.025441 7.448542 8.471366 6.968132 6.134155 16 17 18 19 20 16 C 0.000000 17 C 2.374367 0.000000 18 C 6.618261 6.750625 0.000000 19 C 1.385778 2.786041 7.981408 0.000000 20 C 2.761775 1.391941 8.095448 2.428351 0.000000 21 C 3.434564 4.093480 6.834316 4.143284 4.713047 22 C 6.645992 7.241991 1.373326 8.008491 8.522095 23 C 2.370443 2.387766 8.612363 1.388740 1.387866 24 C 7.878043 7.708272 1.467768 9.229807 9.084176 25 C 4.598110 4.084788 7.276504 5.194047 4.732551 26 C 9.104203 9.075371 2.508302 10.471099 10.448178 27 C 8.049062 7.458021 2.478183 9.346795 8.833208 28 C 10.289879 10.055401 3.777534 11.646685 11.438422 29 C 9.364989 8.616458 3.758179 10.642540 9.977432 30 C 10.410146 9.853771 4.267213 11.728069 11.228778 31 C 11.749559 11.062534 5.695913 13.050620 12.424709 32 H 2.755065 3.852761 4.315585 3.987791 4.825632 33 H 4.123160 4.469152 3.605949 5.447040 5.719309 34 H 2.910223 4.163665 4.704249 4.191079 5.158986 35 H 4.555705 3.809414 4.073772 5.577705 4.969560 36 H 3.369427 2.982273 5.339713 4.155617 3.834377 37 H 4.557616 4.613500 4.324974 5.525951 5.569885 38 H 3.982532 2.869348 4.856339 5.030357 4.181576 39 H 3.354749 1.084362 6.523131 3.870346 2.149567 40 H 2.154349 3.869838 8.649232 1.083844 3.414580 41 H 3.846276 2.167087 8.856629 3.404222 1.084596 42 H 3.341749 4.592771 7.102479 3.975695 5.091869 43 H 7.564464 8.277869 2.219418 8.918630 9.546614 44 H 5.478984 4.609939 7.993228 5.954046 5.144047 45 H 9.244180 9.483570 2.740947 10.616279 10.832788 46 H 7.269239 6.484390 2.665090 8.520974 7.847948 47 H 11.231823 11.092978 4.655642 12.598354 12.475294 48 H 9.691767 8.685410 4.627885 10.910914 10.009134 21 22 23 24 25 21 C 0.000000 22 C 6.849482 0.000000 23 C 4.712062 8.832855 0.000000 24 C 7.851951 2.536642 9.743702 0.000000 25 C 2.089302 7.648390 5.229664 7.994733 0.000000 26 C 8.949709 3.030982 11.057605 1.403471 9.165649 27 C 7.970880 3.767797 9.667302 1.403500 7.758283 28 C 9.994804 4.412506 12.146357 2.425019 9.998609 29 C 9.125437 4.951036 10.889660 2.425725 8.721010 30 C 10.076940 5.213107 12.073532 2.799689 9.799147 31 C 11.311319 6.618132 13.332866 4.228415 10.883721 32 H 4.796668 4.234246 4.853925 5.688908 5.923897 33 H 3.248360 3.773282 6.102194 4.621133 3.889470 34 H 2.646343 4.489674 5.142775 5.970678 4.132402 35 H 6.303373 4.870018 5.723031 4.862408 6.451350 36 H 5.962100 5.803352 4.325328 6.374678 6.414606 37 H 6.875692 4.698621 5.949613 5.372156 7.496623 38 H 3.672582 5.579527 5.078071 5.532113 3.131666 39 H 4.559295 7.205425 3.375399 7.308426 4.110828 40 H 4.631617 8.527526 2.163946 9.962697 5.926593 41 H 5.524923 9.388722 2.146487 9.745442 5.210609 42 H 1.080775 6.916261 4.802671 8.238434 3.149212 43 H 7.579698 1.081174 9.805463 2.945975 8.441949 44 H 3.134556 8.478507 5.778017 8.574717 1.081183 45 H 9.131567 2.740067 11.321426 2.164346 9.572144 46 H 7.310956 4.027685 8.745409 2.147848 6.988887 47 H 10.879020 5.078172 13.146994 3.409881 10.942272 48 H 9.425758 5.892498 11.024382 3.410876 8.791742 26 27 28 29 30 26 C 0.000000 27 C 2.417847 0.000000 28 C 1.385754 2.792125 0.000000 29 C 2.792725 1.386342 2.430473 0.000000 30 C 2.411928 2.411386 1.403252 1.402334 0.000000 31 C 3.717401 3.717700 2.451753 2.451876 1.428727 32 H 6.810781 6.133198 8.076611 7.511556 8.385884 33 H 5.724384 4.895605 6.816071 6.134168 6.994866 34 H 7.015114 6.414256 8.233619 7.726542 8.550143 35 H 6.185124 4.659668 7.122928 5.840140 6.977786 36 H 7.660137 6.339315 8.714199 7.573118 8.679094 37 H 6.511143 5.576464 7.608004 6.820796 7.745929 38 H 6.871590 5.155242 7.716967 6.230211 7.440819 39 H 8.702749 6.878748 9.573606 7.943268 9.239027 40 H 11.147472 10.186760 12.372453 11.510521 12.541985 41 H 11.132445 9.362615 12.047049 10.425046 11.728268 42 H 9.271462 8.518235 10.398719 9.730925 10.610245 43 H 2.928894 4.310624 4.260697 5.311900 5.293262 44 H 9.748263 8.187834 10.472863 9.031847 10.147277 45 H 1.085348 3.406738 2.133783 3.877939 3.390503 46 H 3.396211 1.084756 3.876780 2.149635 3.399398 47 H 2.149591 3.877338 1.085243 3.412527 2.159536 48 H 3.878046 2.150670 3.412622 1.085342 2.158549 31 32 33 34 35 31 C 0.000000 32 H 9.784722 0.000000 33 H 8.309130 3.303925 0.000000 34 H 9.912697 2.579350 1.778665 0.000000 35 H 8.217268 3.061715 4.284140 4.725211 0.000000 36 H 9.954057 2.502139 4.741698 4.522103 1.775776 37 H 9.052140 2.484760 4.904931 4.855768 1.774353 38 H 8.605319 4.033143 2.563484 3.473476 3.483782 39 H 10.378726 4.305004 4.507535 4.623074 3.487042 40 H 13.891507 4.520943 6.126225 4.664192 6.458905 41 H 12.858488 5.803264 6.570958 6.162808 5.525922 42 H 11.892583 4.724717 3.642794 2.544951 6.709891 43 H 6.627471 5.173057 4.589412 5.255277 5.932691 44 H 11.137341 6.857141 4.779189 5.183994 7.047228 45 H 4.583348 6.843518 5.939983 7.040358 6.644339 46 H 4.598436 5.560660 4.394577 5.900615 3.817121 47 H 2.673132 8.957967 7.712826 9.080764 8.138788 48 H 2.673349 8.040083 6.618876 8.251774 6.065845 36 37 38 39 40 36 H 0.000000 37 H 1.774522 0.000000 38 H 3.980392 4.820129 0.000000 39 H 3.124444 4.665298 2.398644 0.000000 40 H 4.969923 6.186889 6.007117 4.954111 0.000000 41 H 4.499887 6.269576 4.735279 2.501856 4.302805 42 H 6.196022 7.014929 4.497603 5.228042 4.227088 43 H 6.849549 5.675900 6.556591 8.260313 9.372224 44 H 7.090540 8.242629 3.650672 4.468305 6.717696 45 H 7.968977 6.711901 7.408453 9.222391 11.205178 46 H 5.512444 4.977435 4.231819 5.850396 9.411652 47 H 9.699154 8.516331 8.753455 10.636347 13.287830 48 H 7.820733 7.241104 6.313121 7.906898 11.835450 41 42 43 44 45 41 H 0.000000 42 H 5.993292 0.000000 43 H 10.431612 7.580644 0.000000 44 H 5.416394 4.166245 9.274604 0.000000 45 H 11.589190 9.332631 2.283541 10.237106 0.000000 46 H 8.332867 7.921140 4.776155 7.389989 4.298439 47 H 13.104441 11.238328 4.718249 11.425647 2.460108 48 H 10.350439 10.120655 6.331582 8.981944 4.963229 46 47 48 46 H 0.000000 47 H 4.962010 0.000000 48 H 2.485551 4.306905 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865515 0.0628679 0.0602240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6215252798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5672472521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000005 -0.000014 -0.000006 Rot= 1.000000 -0.000014 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 609. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097955 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000554 0.000002595 -0.000003582 2 9 0.000000426 -0.000000919 0.000000227 3 9 0.000002182 0.000001019 0.000003622 4 8 0.000001851 0.000000033 0.000002006 5 7 0.000006281 0.000000646 0.000000796 6 7 0.000003040 0.000002451 -0.000003045 7 7 0.000004612 0.000002515 0.000001723 8 7 0.000000885 0.000000954 0.000007735 9 7 0.000001357 0.000002844 -0.000004447 10 6 0.000002147 -0.000001140 -0.000000310 11 6 -0.000002055 0.000001210 -0.000001287 12 6 -0.000000779 0.000000731 0.000001937 13 6 -0.000000613 0.000000830 -0.000000393 14 6 -0.000000096 -0.000001909 -0.000004258 15 6 -0.000002303 -0.000004279 0.000005583 16 6 -0.000004586 -0.000001876 0.000002652 17 6 -0.000001677 0.000001178 0.000000819 18 6 -0.000004332 -0.000000715 -0.000002692 19 6 0.000006234 0.000000024 0.000006610 20 6 -0.000000779 0.000001148 0.000002793 21 6 -0.000006654 -0.000000501 0.000000439 22 6 0.000004341 -0.000003482 -0.000001153 23 6 -0.000004820 0.000001483 -0.000003791 24 6 0.000002330 -0.000000266 -0.000000024 25 6 -0.000004309 -0.000005332 0.000004776 26 6 0.000001835 -0.000001173 -0.000000683 27 6 0.000000050 0.000002044 -0.000007378 28 6 0.000001051 -0.000001544 0.000001029 29 6 -0.000002065 0.000000558 -0.000001982 30 6 0.000000562 0.000002439 -0.000005685 31 6 -0.000004750 -0.000003069 0.000000636 32 1 0.000001230 -0.000000988 -0.000001439 33 1 0.000000415 -0.000001293 0.000000651 34 1 0.000001215 -0.000000585 0.000000577 35 1 -0.000000540 0.000000781 -0.000001326 36 1 0.000000305 0.000000994 -0.000000150 37 1 -0.000000631 0.000001175 -0.000001227 38 1 -0.000001646 0.000001000 0.000000481 39 1 -0.000000924 0.000001357 0.000001478 40 1 -0.000000865 -0.000000657 0.000001210 41 1 -0.000001613 0.000001890 0.000001399 42 1 0.000001864 0.000000092 0.000002914 43 1 0.000001493 -0.000002798 -0.000001863 44 1 0.000000644 -0.000000048 0.000003660 45 1 0.000000741 -0.000000917 -0.000003411 46 1 0.000000238 0.000000743 -0.000000322 47 1 0.000000522 -0.000000781 -0.000003103 48 1 -0.000001262 0.000001538 -0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007735 RMS 0.000002546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004738 RMS 0.000001157 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= -2.44D-09 DEPred=-2.50D-09 R= 9.74D-01 Trust test= 9.74D-01 RLast= 9.83D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00286 0.00375 0.00595 0.00685 Eigenvalues --- 0.01011 0.01021 0.01337 0.01377 0.01515 Eigenvalues --- 0.01812 0.01840 0.01868 0.02048 0.02059 Eigenvalues --- 0.02101 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02178 0.02184 0.02197 0.02200 0.02202 Eigenvalues --- 0.02223 0.02233 0.02244 0.02251 0.02263 Eigenvalues --- 0.02426 0.02482 0.02512 0.02745 0.03363 Eigenvalues --- 0.04011 0.04875 0.05031 0.05188 0.05617 Eigenvalues --- 0.05661 0.05690 0.05906 0.06614 0.06686 Eigenvalues --- 0.07262 0.07923 0.08525 0.09181 0.12794 Eigenvalues --- 0.14830 0.15643 0.15938 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16053 0.16125 0.16316 0.16463 0.16994 Eigenvalues --- 0.17468 0.19235 0.20475 0.21946 0.22208 Eigenvalues --- 0.22677 0.22736 0.23490 0.23844 0.24275 Eigenvalues --- 0.24486 0.24766 0.24921 0.24979 0.25048 Eigenvalues --- 0.25127 0.25194 0.25787 0.25964 0.27292 Eigenvalues --- 0.27517 0.28685 0.29462 0.30487 0.31740 Eigenvalues --- 0.32487 0.33031 0.34232 0.34403 0.34452 Eigenvalues --- 0.34508 0.34632 0.34699 0.34866 0.35340 Eigenvalues --- 0.35342 0.35385 0.35422 0.35470 0.35526 Eigenvalues --- 0.35613 0.35889 0.35908 0.36092 0.36197 Eigenvalues --- 0.37304 0.41381 0.41569 0.42225 0.42678 Eigenvalues --- 0.42966 0.43536 0.44815 0.45292 0.46164 Eigenvalues --- 0.46521 0.46760 0.47393 0.47526 0.48061 Eigenvalues --- 0.48461 0.49085 0.49254 0.51494 0.52103 Eigenvalues --- 0.52912 0.53696 0.56003 0.57059 0.61060 Eigenvalues --- 0.63483 0.66942 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.13728347D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35552 -0.35552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30616 -0.00000 -0.00001 -0.00001 -0.00002 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 -0.00000 -0.00000 -0.00001 2.55852 R4 2.53679 -0.00000 0.00001 -0.00000 0.00000 2.53679 R5 2.66217 -0.00000 0.00001 0.00000 0.00001 2.66218 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55256 -0.00000 0.00000 -0.00000 0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 0.00000 2.72989 R9 2.53411 0.00000 -0.00000 0.00000 0.00000 2.53411 R10 2.45146 0.00000 0.00000 0.00000 0.00001 2.45146 R11 2.59969 -0.00000 -0.00000 -0.00000 -0.00001 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 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0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 A1 1.56175 0.00000 0.00000 0.00000 0.00001 1.56175 A2 1.86016 -0.00000 -0.00000 -0.00000 -0.00000 1.86016 A3 2.09143 0.00000 0.00000 -0.00000 0.00000 2.09143 A4 1.91251 0.00000 -0.00000 0.00000 0.00000 1.91251 A5 2.26730 -0.00000 -0.00000 -0.00001 -0.00001 2.26729 A6 1.95574 -0.00000 0.00000 -0.00000 0.00000 1.95574 A7 1.79085 -0.00000 0.00000 -0.00001 -0.00001 1.79084 A8 1.79044 -0.00000 0.00000 -0.00001 -0.00000 1.79044 A9 1.87903 -0.00000 -0.00000 -0.00000 -0.00000 1.87902 A10 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90080 A11 1.93615 0.00000 -0.00000 0.00001 0.00001 1.93615 A12 1.92262 -0.00000 -0.00000 -0.00000 -0.00001 1.92262 A13 1.90909 0.00000 0.00001 -0.00000 0.00001 1.90910 A14 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A15 1.94074 0.00000 0.00000 0.00001 0.00001 1.94075 A16 1.94589 -0.00000 0.00001 -0.00000 0.00000 1.94589 A17 1.85768 -0.00000 0.00000 0.00000 0.00000 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D115 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D116 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D119 3.13402 0.00000 0.00001 0.00000 0.00001 3.13403 D120 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-1.216477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759350 -1.639172 2.626423 2 9 0 -3.561638 -1.007088 1.755031 3 9 0 -6.955016 -0.903836 -1.475037 4 8 0 -0.769901 0.270915 -1.207677 5 7 0 -2.133107 1.985785 0.761240 6 7 0 1.554867 -1.070634 0.258119 7 7 0 -1.851268 2.695505 -0.352950 8 7 0 -3.720774 3.486028 0.630668 9 7 0 8.609148 0.938178 -1.742006 10 6 0 -1.496755 -0.217935 -0.104350 11 6 0 -0.874067 -1.585151 0.303051 12 6 0 -1.376448 0.793048 1.064052 13 6 0 -2.971596 -0.418648 -0.466104 14 6 0 -0.802637 -2.538226 -0.891320 15 6 0 0.487863 -1.409789 0.913371 16 6 0 -3.934061 -0.797515 0.470332 17 6 0 -3.418330 -0.213311 -1.772514 18 6 0 2.653975 -0.966771 1.078921 19 6 0 -5.274741 -0.967020 0.163379 20 6 0 -4.753416 -0.372548 -2.132643 21 6 0 -3.254577 2.459118 1.323845 22 6 0 2.409491 -1.238156 2.402780 23 6 0 -5.661490 -0.746969 -1.152146 24 6 0 3.940734 -0.572494 0.493132 25 6 0 -2.832063 3.583689 -0.385537 26 6 0 5.137813 -0.647851 1.221868 27 6 0 3.979107 -0.104759 -0.829581 28 6 0 6.340072 -0.258913 0.653001 29 6 0 5.176110 0.285351 -1.410048 30 6 0 6.364273 0.211380 -0.668876 31 6 0 7.601550 0.611807 -1.260535 32 1 0 -1.533430 -2.010679 1.066572 33 1 0 -0.325102 1.061868 1.190455 34 1 0 -1.757321 0.383991 1.998470 35 1 0 -0.132369 -2.136929 -1.652837 36 1 0 -1.793834 -2.675201 -1.331618 37 1 0 -0.426306 -3.513920 -0.573102 38 1 0 -0.982188 1.221236 -1.282276 39 1 0 -2.686500 0.073303 -2.519588 40 1 0 -5.988977 -1.257759 0.924993 41 1 0 -5.090655 -0.211207 -3.150773 42 1 0 -3.679843 2.036330 2.222997 43 1 0 3.092601 -1.214084 3.240466 44 1 0 -2.897639 4.326936 -1.167995 45 1 0 5.136317 -1.024643 2.239711 46 1 0 3.052880 -0.050029 -1.391543 47 1 0 7.262482 -0.321478 1.221332 48 1 0 5.199011 0.649067 -2.432377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767790 4.686045 0.000000 4 O 4.548337 4.266700 6.301362 0.000000 5 N 4.998552 3.462024 6.049930 2.945462 0.000000 6 N 2.562215 5.331361 8.686183 3.058245 4.816221 7 N 5.872087 4.591094 6.345280 2.789005 1.350761 8 N 7.093816 4.634394 5.845102 4.735411 2.188256 9 N 9.345867 12.811766 15.675060 9.417925 11.079700 10 C 3.816681 2.888564 5.669379 1.408766 2.451647 11 C 2.840604 3.108929 6.372106 2.395440 3.814014 12 C 3.594208 2.914275 6.359781 2.408584 1.444593 13 C 4.997335 2.372309 4.137752 2.423404 2.826789 14 C 3.952546 4.118209 6.392475 2.827088 4.996777 15 C 1.749534 4.155600 7.833066 2.984222 4.292149 16 C 5.233089 1.353910 3.594710 3.737534 3.327886 17 C 6.231913 3.618590 3.615725 2.750943 3.592733 18 C 2.537024 6.252408 9.942805 4.299224 5.633352 19 C 6.551994 2.338736 2.347706 4.868866 4.352742 20 C 7.392134 4.115457 2.358338 4.139806 4.560956 21 C 5.882542 3.506393 5.730310 4.167787 1.340993 22 C 1.712832 6.010603 10.141165 5.041947 5.807206 23 C 7.503386 3.595653 1.342414 4.996680 4.855768 24 C 3.976171 7.620160 11.077041 5.078796 6.596075 25 C 7.017722 5.117572 6.190608 3.987843 2.087327 26 C 4.703874 8.723173 12.392552 6.453519 7.746901 27 C 4.966409 8.022297 10.982267 4.778825 6.652837 28 C 6.078155 9.990901 13.479757 7.368485 8.766136 29 C 6.285273 9.382770 12.189447 5.949472 7.812210 30 C 6.760081 10.289980 13.390185 7.154739 8.797682 31 C 8.184805 11.676096 14.636830 8.378556 10.036878 32 H 2.797855 2.365333 6.089210 3.310718 4.052723 33 H 3.245560 3.882588 7.411113 2.564078 2.075266 34 H 3.289551 2.291271 6.382773 3.356660 2.058567 35 H 4.399432 4.964876 6.935463 2.530282 5.179527 36 H 4.822675 3.928757 5.458581 3.121441 5.120542 37 H 3.893254 4.640552 7.088730 3.853014 5.911040 38 H 5.147117 4.565548 6.342536 0.976597 2.466801 39 H 6.425565 4.495050 4.501790 2.330989 3.837664 40 H 6.969954 2.577552 2.611252 5.841565 5.041342 41 H 8.344917 5.199830 2.600705 4.762035 5.373799 42 H 5.777413 3.081453 5.748634 4.832595 2.128774 43 H 2.449859 6.821163 11.103461 6.075371 6.610124 44 H 7.960252 6.118561 6.627032 4.580409 3.128489 45 H 4.436782 8.711466 12.649676 6.960343 8.005815 46 H 4.891800 7.387065 10.044598 3.840634 5.972727 47 H 6.782427 10.858935 14.482638 8.412502 9.685671 48 H 7.109014 9.850188 12.290175 6.104982 8.108388 6 7 8 9 10 6 N 0.000000 7 N 5.114584 0.000000 8 N 6.981000 2.255545 0.000000 9 N 7.602546 10.697569 12.812030 0.000000 10 C 3.189182 2.945439 4.382448 10.302805 0.000000 11 C 2.483238 4.439513 5.824769 10.024012 1.556598 12 C 3.565873 2.419233 3.596641 10.373386 1.549750 13 C 4.630168 3.311478 4.124399 11.729558 1.531766 14 C 3.005472 5.364831 6.864664 10.069297 2.546542 15 C 1.297259 4.891680 6.462319 8.861109 2.528830 16 C 5.499815 4.149339 4.291846 12.854538 2.570337 17 C 5.439776 3.596117 4.421749 12.082511 2.544649 18 C 1.375696 5.979944 7.788824 6.859339 4.380576 19 C 6.831051 5.039926 4.739495 14.142936 3.860827 20 C 6.782146 4.582872 4.857041 13.432376 3.839755 21 C 6.060171 2.199272 1.323775 12.347496 3.506607 22 C 2.314739 6.420420 7.939675 7.768618 4.752401 23 C 7.359988 5.196839 4.986288 14.381890 4.326982 24 C 2.448619 6.703950 8.671172 5.391851 5.481695 25 C 6.428233 1.323590 1.353521 11.821169 4.039116 26 C 3.734308 7.906031 9.793520 4.832205 6.779467 27 C 2.827180 6.485516 8.620571 4.832961 5.524838 28 C 4.869600 8.765761 10.735255 3.509671 7.873444 29 C 4.211280 7.504022 9.672818 3.510289 6.818011 30 C 5.062930 8.588701 10.682710 2.592163 7.892956 31 C 6.457498 9.722205 11.833546 1.163438 9.208930 32 H 3.327891 4.925873 5.931970 10.929581 2.141573 33 H 2.991840 2.716624 4.209572 9.404013 2.164992 34 H 4.014392 3.298651 3.917737 11.034580 2.202740 35 H 2.763242 5.291195 7.050439 9.267058 2.818138 36 H 4.039269 5.459448 6.747177 11.020297 2.762715 37 H 3.253555 6.374633 7.829550 10.140362 3.497014 38 H 3.749951 1.947413 4.035900 9.606518 1.929638 39 H 5.197447 3.502553 4.758206 11.355365 2.708078 40 H 7.575574 5.863623 5.266392 15.001342 4.724493 41 H 7.518120 5.174014 5.463096 13.819925 4.711353 42 H 6.396574 3.227026 2.153790 12.959417 3.906933 43 H 3.358511 7.255299 8.678950 7.738833 5.765614 44 H 7.140895 2.102560 2.149388 12.009135 4.873363 45 H 4.093361 8.329930 10.068924 5.636248 7.081176 46 H 2.450931 5.715531 7.904139 5.654334 4.731198 47 H 5.836598 9.728359 11.639497 3.490217 8.859593 48 H 4.845197 7.630096 9.848511 3.491308 7.141757 11 12 13 14 15 11 C 0.000000 12 C 2.547026 0.000000 13 C 2.520309 2.520731 0.000000 14 C 1.529698 3.905142 3.062320 0.000000 15 C 1.502696 2.889783 3.853980 2.489111 0.000000 16 C 3.164161 3.069818 1.395275 3.832752 4.486042 17 C 3.558537 3.637052 1.395866 3.608820 4.889159 18 C 3.664895 4.397896 5.859572 4.277790 2.217141 19 C 4.446068 4.371012 2.449783 4.856006 5.828047 20 C 4.738392 4.793891 2.440156 4.673297 6.150209 21 C 4.802599 2.524014 3.400813 5.991028 5.398405 22 C 3.912930 4.500146 6.152900 4.781113 2.437304 23 C 5.073418 5.064067 2.795350 5.185083 6.520754 24 C 4.923811 5.519336 6.980265 5.317930 3.577706 25 C 5.569992 3.465227 4.005578 6.469330 6.135461 26 C 6.153491 6.673581 8.286392 6.582403 4.722050 27 C 5.198819 5.750988 6.967274 5.365692 4.114581 28 C 7.343376 7.798735 9.380036 7.654965 5.969980 29 C 6.560345 7.022460 8.232360 6.632276 5.500131 30 C 7.521019 7.953624 9.359300 7.679480 6.297928 31 C 8.894240 9.275828 10.652904 8.982727 7.708259 32 H 1.094896 2.808120 2.636660 2.155390 2.114276 33 H 2.845270 1.092506 3.455437 4.185990 2.616634 34 H 2.744468 1.088820 2.862310 4.219202 3.071797 35 H 2.163348 4.184972 3.524491 1.090966 2.738403 36 H 2.169405 4.235823 2.688544 1.093204 3.442002 37 H 2.165244 4.704575 4.008823 1.093099 2.733620 38 H 3.225021 2.417445 2.704274 3.783998 3.728834 39 H 3.742015 3.882879 2.130749 3.608363 4.905237 40 H 5.162974 5.049809 3.426930 5.642403 6.478634 41 H 5.621053 5.706892 3.426498 5.376546 7.005264 42 H 4.967262 2.862609 3.709419 6.237295 5.564227 43 H 4.949804 5.360761 7.151634 5.830771 3.498333 44 H 6.419625 4.447968 4.797779 7.183038 6.978805 45 H 6.339522 6.863110 8.568951 6.882257 4.849293 46 H 4.544135 5.134167 6.106277 4.615881 3.706871 47 H 8.285139 8.711946 10.372715 8.626900 6.868386 48 H 7.025424 7.448651 8.471426 6.968033 6.134154 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618251 6.750649 0.000000 19 C 1.385776 2.786041 7.981401 0.000000 20 C 2.761779 1.391943 8.095473 2.428352 0.000000 21 C 3.434508 4.093425 6.834302 4.143207 4.712978 22 C 6.645989 7.242022 1.373327 8.008486 8.522123 23 C 2.370444 2.387764 8.612371 1.388742 1.387863 24 C 7.878042 7.708306 1.467770 9.229808 9.084212 25 C 4.598028 4.084681 7.276533 5.193933 4.732418 26 C 9.104180 9.075391 2.508305 10.471081 10.448203 27 C 8.049094 7.458081 2.478188 9.346826 8.833269 28 C 10.289862 10.055427 3.777536 11.646675 11.438453 29 C 9.365022 8.616521 3.758183 10.642574 9.977498 30 C 10.410156 9.853816 4.267217 11.728082 11.228828 31 C 11.749570 11.062580 5.695915 13.050635 12.424761 32 H 2.755049 3.852763 4.315583 3.987780 4.825636 33 H 4.123162 4.469153 3.605928 5.447036 5.719309 34 H 2.910217 4.163657 4.704217 4.191066 5.158976 35 H 4.555737 3.809484 4.073756 5.577752 4.969641 36 H 3.369465 2.982327 5.339703 4.155672 3.834446 37 H 4.557626 4.613547 4.324960 5.525977 5.569943 38 H 3.982530 2.869328 4.856367 5.030347 4.181559 39 H 3.354751 1.084362 6.523166 3.870345 2.149569 40 H 2.154349 3.869838 8.649219 1.083844 3.414579 41 H 3.846280 2.167089 8.856663 3.404224 1.084596 42 H 3.341727 4.592753 7.102448 3.975656 5.091842 43 H 7.564466 8.277907 2.219422 8.918628 9.546647 44 H 5.478895 4.609816 7.993271 5.953918 5.143889 45 H 9.244136 9.483575 2.740950 10.616243 10.832799 46 H 7.269295 6.484470 2.665095 8.521028 7.848025 47 H 11.231793 11.092995 4.655643 12.598331 12.475318 48 H 9.691818 8.685487 4.627888 10.910966 10.009213 21 22 23 24 25 21 C 0.000000 22 C 6.849496 0.000000 23 C 4.711980 8.832865 0.000000 24 C 7.851958 2.536645 9.743720 0.000000 25 C 2.089298 7.648450 5.229526 7.994791 0.000000 26 C 8.949629 3.030966 11.057609 1.403472 9.165620 27 C 7.971003 3.767817 9.667347 1.403502 7.758470 28 C 9.994749 4.412495 12.146368 2.425019 9.998611 29 C 9.125564 4.951052 10.889709 2.425726 8.721209 30 C 10.076980 5.213111 12.073564 2.799690 9.799252 31 C 11.311369 6.618135 13.332901 4.228414 10.883840 32 H 4.796626 4.234249 4.853922 5.688908 5.923851 33 H 3.248372 3.773306 6.102189 4.621121 3.889496 34 H 2.646327 4.489671 5.142761 5.970656 4.132387 35 H 6.303370 4.869998 5.723099 4.862387 6.451346 36 H 5.962087 5.803341 4.325396 6.374665 6.414568 37 H 6.875661 4.698587 5.949661 5.372139 7.496592 38 H 3.672597 5.579581 5.078054 5.532151 3.131671 39 H 4.559254 7.205467 3.375397 7.308472 4.110738 40 H 4.631544 8.527514 2.163946 9.962693 5.926484 41 H 5.524855 9.388757 2.146486 9.745489 5.210470 42 H 1.080775 6.916253 4.802632 8.238421 3.149206 43 H 7.579744 1.081174 9.805476 2.945982 8.442048 44 H 3.134552 8.478579 5.777857 8.574794 1.081183 45 H 9.131402 2.740029 11.321415 2.164347 9.572029 46 H 7.311166 4.027714 8.745472 2.147849 6.989170 47 H 10.878913 5.078153 13.146995 3.409882 10.942220 48 H 9.425956 5.892519 11.024446 3.410876 8.792025 26 27 28 29 30 26 C 0.000000 27 C 2.417848 0.000000 28 C 1.385752 2.792127 0.000000 29 C 2.792725 1.386342 2.430474 0.000000 30 C 2.411928 2.411387 1.403254 1.402333 0.000000 31 C 3.717400 3.717698 2.451754 2.451874 1.428725 32 H 6.810792 6.133187 8.076618 7.511546 8.385883 33 H 5.724296 4.895690 6.816001 6.134243 6.994868 34 H 7.015032 6.414308 8.233552 7.726590 8.550135 35 H 6.185152 4.659582 7.122944 5.840063 6.977757 36 H 7.660167 6.339247 8.714217 7.573053 8.679071 37 H 6.511197 5.576363 7.608040 6.820704 7.745902 38 H 6.871581 5.155350 7.716970 6.230316 7.440870 39 H 8.702783 6.878819 9.573646 7.943342 9.239085 40 H 11.147447 10.186787 12.372434 11.510550 12.541992 41 H 11.132484 9.362684 12.047095 10.425121 11.728332 42 H 9.271361 8.518333 10.398640 9.731025 10.610260 43 H 2.928865 4.310659 4.260680 5.311930 5.293273 44 H 9.748253 8.188044 10.472886 9.032077 10.147410 45 H 1.085348 3.406740 2.133780 3.877939 3.390503 46 H 3.396212 1.084755 3.876781 2.149635 3.399398 47 H 2.149590 3.877339 1.085243 3.412528 2.159538 48 H 3.878047 2.150668 3.412624 1.085343 2.158550 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.309135 3.303929 0.000000 34 H 9.912692 2.579342 1.778667 0.000000 35 H 8.217235 3.061715 4.284130 4.725204 0.000000 36 H 9.954029 2.502141 4.741699 4.522109 1.775777 37 H 9.052107 2.484751 4.904918 4.855749 1.774354 38 H 8.605372 4.033141 2.563505 3.473486 3.483788 39 H 10.378785 4.305008 4.507536 4.623067 3.487115 40 H 13.891516 4.520933 6.126224 4.664184 6.458948 41 H 12.858554 5.803270 6.570957 6.162798 5.526013 42 H 11.892606 4.724689 3.642801 2.544941 6.709900 43 H 6.627481 5.173059 4.589466 5.255297 5.932664 44 H 11.137491 6.857092 4.779215 5.183979 7.047222 45 H 4.583346 6.843540 5.939829 7.040220 6.644409 46 H 4.598433 5.560639 4.394746 5.900728 3.816967 47 H 2.673135 8.957980 7.712719 9.080664 8.138829 48 H 2.673348 8.040066 6.618999 8.251862 6.065730 36 37 38 39 40 36 H 0.000000 37 H 1.774522 0.000000 38 H 3.980380 4.820128 0.000000 39 H 3.124484 4.665346 2.398619 0.000000 40 H 4.969976 6.186910 6.007112 4.954111 0.000000 41 H 4.499958 6.269645 4.735259 2.501859 4.302804 42 H 6.196034 7.014909 4.497628 5.228032 4.227048 43 H 6.849530 5.675849 6.556667 8.260363 9.372213 44 H 7.090492 8.242597 3.650669 4.468196 6.717573 45 H 7.969048 6.712019 7.408405 9.222412 11.205132 46 H 5.512327 4.977260 4.232000 5.850485 9.411701 47 H 9.699196 8.516404 8.753433 10.636380 13.287799 48 H 7.820634 7.240964 6.313266 7.906985 11.835498 41 42 43 44 45 41 H 0.000000 42 H 5.993264 0.000000 43 H 10.431653 7.580662 0.000000 44 H 5.416222 4.166239 9.274719 0.000000 45 H 11.589217 9.332444 2.283456 10.237007 0.000000 46 H 8.332948 7.921322 4.776202 7.390295 4.298440 47 H 13.104482 11.238196 4.718215 11.425615 2.460104 48 H 10.350527 10.120823 6.331622 8.982267 4.963229 46 47 48 46 H 0.000000 47 H 4.962011 0.000000 48 H 2.485549 4.306908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0628675 0.0602239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6235418451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5692635306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000002 0.000003 0.000004 Rot= 1.000000 -0.000002 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3479 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1335 231. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001579 -0.000003730 -0.000001207 2 9 0.000000689 -0.000001145 0.000001723 3 9 0.000003181 0.000001192 0.000003512 4 8 -0.000002227 0.000000514 0.000003031 5 7 0.000005830 -0.000003264 0.000000421 6 7 0.000001624 -0.000001391 -0.000003501 7 7 -0.000000357 -0.000000263 0.000002024 8 7 -0.000003511 -0.000003785 0.000003032 9 7 0.000001409 0.000001965 -0.000004093 10 6 0.000002731 0.000001664 -0.000002508 11 6 -0.000001152 -0.000001492 0.000000879 12 6 -0.000002338 0.000000360 0.000001808 13 6 0.000000637 0.000000255 0.000002430 14 6 0.000000119 0.000000265 -0.000002739 15 6 -0.000001386 0.000001317 0.000000874 16 6 -0.000002846 -0.000000339 -0.000000457 17 6 -0.000001883 0.000000852 0.000000256 18 6 -0.000001026 -0.000002468 -0.000002224 19 6 0.000004859 -0.000000182 0.000005332 20 6 0.000001240 0.000001905 0.000002030 21 6 -0.000002453 0.000004262 0.000003700 22 6 0.000001277 0.000001062 -0.000001449 23 6 -0.000006827 0.000000504 -0.000001592 24 6 0.000001214 -0.000000058 -0.000000491 25 6 0.000001549 0.000001859 0.000005642 26 6 0.000000771 -0.000001456 -0.000000917 27 6 0.000000347 0.000001423 -0.000004917 28 6 0.000001873 -0.000000916 -0.000000680 29 6 -0.000002268 0.000000932 -0.000002869 30 6 0.000000120 0.000001095 -0.000003731 31 6 -0.000003993 -0.000001169 -0.000000386 32 1 0.000001181 -0.000000913 -0.000001799 33 1 0.000000217 -0.000000889 0.000000407 34 1 0.000001867 -0.000000483 0.000001295 35 1 -0.000000562 0.000000747 -0.000001455 36 1 -0.000000117 0.000001121 -0.000000283 37 1 -0.000000519 0.000000822 -0.000001272 38 1 -0.000001095 -0.000000116 0.000000959 39 1 -0.000000918 0.000001573 0.000000979 40 1 -0.000000636 -0.000000572 0.000001216 41 1 -0.000001549 0.000001857 0.000001563 42 1 0.000002178 -0.000001265 0.000002587 43 1 0.000001037 -0.000002137 -0.000001618 44 1 0.000000002 0.000000247 0.000003586 45 1 0.000000955 -0.000000996 -0.000003420 46 1 -0.000000270 0.000000647 -0.000000629 47 1 0.000000404 -0.000000799 -0.000003261 48 1 -0.000000961 0.000001388 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003960 RMS 0.000000810 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= -1.13D-09 DEPred=-1.22D-09 R= 9.29D-01 Trust test= 9.29D-01 RLast= 4.80D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00288 0.00376 0.00593 0.00682 Eigenvalues --- 0.00892 0.01024 0.01253 0.01377 0.01516 Eigenvalues --- 0.01810 0.01852 0.01864 0.02047 0.02059 Eigenvalues --- 0.02121 0.02128 0.02130 0.02165 0.02168 Eigenvalues --- 0.02179 0.02180 0.02197 0.02199 0.02201 Eigenvalues --- 0.02223 0.02234 0.02244 0.02252 0.02263 Eigenvalues --- 0.02429 0.02480 0.02511 0.02759 0.03952 Eigenvalues --- 0.04518 0.04906 0.05220 0.05590 0.05630 Eigenvalues --- 0.05663 0.05703 0.05957 0.06629 0.06720 Eigenvalues --- 0.07438 0.07935 0.08505 0.09201 0.12801 Eigenvalues --- 0.14905 0.15730 0.15937 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16059 0.16121 0.16367 0.16525 0.17007 Eigenvalues --- 0.17505 0.19313 0.20506 0.21990 0.22263 Eigenvalues --- 0.22687 0.22759 0.23456 0.23906 0.24223 Eigenvalues --- 0.24497 0.24800 0.24854 0.24972 0.25008 Eigenvalues --- 0.25157 0.25259 0.25877 0.26137 0.27426 Eigenvalues --- 0.27792 0.28724 0.29493 0.30759 0.31775 Eigenvalues --- 0.32522 0.33060 0.34236 0.34327 0.34453 Eigenvalues --- 0.34472 0.34611 0.34682 0.34834 0.35340 Eigenvalues --- 0.35342 0.35397 0.35417 0.35483 0.35518 Eigenvalues --- 0.35572 0.35888 0.35917 0.36051 0.36176 Eigenvalues --- 0.36924 0.41266 0.41552 0.42276 0.42806 Eigenvalues --- 0.43393 0.44251 0.44971 0.45500 0.46126 Eigenvalues --- 0.46541 0.46785 0.47391 0.47499 0.48255 Eigenvalues --- 0.48328 0.48998 0.49301 0.49766 0.52065 Eigenvalues --- 0.52981 0.53761 0.55994 0.57125 0.60871 Eigenvalues --- 0.63400 0.65585 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.55553963D-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= 1.16992720D-03 Quartic linear search produced a step of -0.11575. Iteration 1 RMS(Cart)= 0.00008492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 -0.00001 -0.00001 3.30613 R2 3.23678 -0.00000 -0.00000 0.00000 0.00000 3.23679 R3 2.55852 0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53679 -0.00000 -0.00000 -0.00000 -0.00000 2.53679 R5 2.66218 -0.00000 -0.00000 -0.00000 -0.00000 2.66218 R6 1.84550 -0.00000 -0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 -0.00000 0.00000 -0.00000 2.55257 R8 2.72989 -0.00000 -0.00000 -0.00000 -0.00000 2.72988 R9 2.53411 0.00000 -0.00000 0.00001 0.00001 2.53412 R10 2.45146 0.00000 -0.00000 0.00000 0.00000 2.45147 R11 2.59969 0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R14 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R15 2.19858 0.00000 -0.00000 0.00000 0.00000 2.19858 R16 2.94154 0.00000 0.00000 -0.00000 -0.00000 2.94154 R17 2.92860 0.00000 -0.00000 0.00000 0.00000 2.92861 R18 2.89462 0.00000 -0.00000 0.00000 0.00000 2.89462 R19 2.89071 0.00000 -0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 -0.00000 0.00000 0.00000 2.83969 R21 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 0.00000 -0.00000 0.00000 0.00000 2.63669 R25 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61874 -0.00000 0.00000 -0.00001 -0.00000 2.61873 R30 2.63039 -0.00000 -0.00000 0.00000 0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 -0.00000 0.00000 0.00000 2.59521 R33 2.77368 0.00000 -0.00000 0.00000 0.00000 2.77369 R34 2.62434 0.00000 -0.00000 0.00001 0.00001 2.62435 R35 2.04817 0.00000 -0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 0.00000 -0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 -0.00000 0.00000 0.00000 2.65218 R41 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 0.00000 -0.00000 0.00000 0.00000 2.65177 R48 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 A1 1.56175 -0.00000 -0.00000 0.00000 0.00000 1.56175 A2 1.86016 -0.00000 0.00000 -0.00000 -0.00000 1.86015 A3 2.09143 0.00000 -0.00000 0.00000 0.00000 2.09144 A4 1.91251 -0.00000 -0.00000 0.00000 0.00000 1.91251 A5 2.26729 -0.00000 0.00000 -0.00001 -0.00001 2.26728 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00001 -0.00000 1.79084 A8 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90080 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 -0.00000 -0.00000 -0.00001 1.93615 A12 1.92262 0.00000 0.00000 0.00001 0.00001 1.92263 A13 1.90910 -0.00000 -0.00000 0.00000 0.00000 1.90910 A14 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A15 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A16 1.94589 0.00000 -0.00000 0.00001 0.00001 1.94589 A17 1.85769 -0.00000 -0.00000 0.00000 0.00000 1.85769 A18 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 -0.00001 -0.00001 1.90758 A20 1.88381 0.00000 0.00000 -0.00000 -0.00000 1.88381 A21 1.91763 -0.00000 -0.00000 -0.00000 -0.00001 1.91762 A22 1.90196 0.00000 -0.00000 0.00000 0.00000 1.90197 A23 1.88269 0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89911 A25 1.95496 0.00000 0.00000 0.00000 0.00000 1.95496 A26 1.90686 -0.00000 -0.00000 0.00000 0.00000 1.90686 A27 2.14271 0.00000 0.00000 -0.00000 0.00000 2.14271 A28 2.10587 -0.00000 -0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 -0.00000 -0.00000 0.00000 0.00000 2.03456 A30 1.92252 0.00000 0.00000 0.00000 0.00000 1.92252 A31 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A32 1.92293 -0.00000 0.00000 -0.00001 -0.00001 1.92293 A33 1.89864 0.00000 -0.00000 0.00000 0.00000 1.89865 A34 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89396 0.00000 -0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 0.00000 -0.00000 0.00001 0.00001 2.12119 A38 2.17830 -0.00000 0.00000 -0.00001 -0.00001 2.17829 A39 2.08188 0.00000 -0.00000 0.00000 0.00000 2.08188 A40 2.04583 -0.00000 -0.00000 0.00000 0.00000 2.04583 A41 2.15545 0.00000 0.00000 -0.00000 -0.00000 2.15545 A42 2.13209 0.00000 -0.00000 0.00000 0.00000 2.13209 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09360 -0.00000 -0.00000 0.00000 0.00000 2.09360 A45 2.00204 0.00000 -0.00000 0.00000 0.00000 2.00204 A46 2.07439 0.00000 -0.00000 0.00000 0.00000 2.07439 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20666 A48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04865 A49 2.11146 0.00000 -0.00000 0.00001 0.00001 2.11146 A50 2.12308 -0.00000 0.00000 -0.00001 -0.00001 2.12308 A51 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A52 2.12244 0.00000 -0.00000 0.00000 0.00000 2.12244 A53 2.09425 -0.00000 -0.00000 0.00000 0.00000 2.09425 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.14127 -0.00000 -0.00000 -0.00000 -0.00000 2.14127 A56 2.21496 0.00000 0.00000 -0.00000 -0.00000 2.21496 A57 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92158 A58 2.10918 -0.00000 0.00000 -0.00000 -0.00000 2.10918 A59 2.25236 0.00000 -0.00000 0.00001 0.00000 2.25236 A60 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12912 -0.00000 -0.00000 -0.00000 -0.00000 2.12912 A63 2.12481 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 -0.00000 -0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00384 0.00000 -0.00000 0.00001 0.00001 2.00385 A67 2.12241 -0.00000 0.00000 -0.00001 -0.00001 2.12240 A68 2.15691 -0.00000 -0.00000 0.00000 0.00000 2.15691 A69 2.10805 -0.00000 -0.00000 -0.00000 -0.00000 2.10805 A70 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 -0.00000 0.00000 -0.00000 -0.00000 2.07339 A74 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10150 A75 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 0.00000 -0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A79 2.10240 0.00000 0.00000 -0.00000 0.00000 2.10240 A80 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A81 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A82 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A83 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A84 3.14139 0.00000 -0.00000 0.00001 0.00001 3.14140 A85 3.14119 -0.00000 0.00000 -0.00001 -0.00001 3.14119 D1 0.00514 0.00000 0.00001 0.00002 0.00003 0.00517 D2 -3.12546 0.00000 0.00001 -0.00001 -0.00000 -3.12546 D3 -0.00440 -0.00000 -0.00001 -0.00002 -0.00002 -0.00443 D4 3.12593 -0.00000 -0.00001 0.00001 0.00000 3.12593 D5 -2.85146 -0.00000 0.00000 -0.00005 -0.00005 -2.85151 D6 -0.76705 0.00000 0.00000 -0.00004 -0.00004 -0.76708 D7 1.34344 -0.00000 0.00000 -0.00005 -0.00004 1.34339 D8 3.00557 -0.00000 0.00001 -0.00005 -0.00005 3.00553 D9 0.01353 -0.00000 0.00000 -0.00001 -0.00000 0.01352 D10 -1.01275 0.00000 -0.00000 0.00001 0.00001 -1.01273 D11 1.06652 -0.00000 -0.00000 0.00001 0.00001 1.06653 D12 3.13484 -0.00000 -0.00000 0.00002 0.00001 3.13485 D13 1.94481 -0.00000 0.00001 -0.00004 -0.00004 1.94478 D14 -2.25910 -0.00000 0.00001 -0.00005 -0.00004 -2.25914 D15 -0.19078 -0.00000 0.00000 -0.00004 -0.00004 -0.19082 D16 -0.02084 0.00000 0.00000 0.00002 0.00002 -0.02081 D17 3.12889 0.00000 -0.00000 0.00001 0.00001 3.12890 D18 -2.99313 0.00000 -0.00000 0.00007 0.00007 -2.99306 D19 0.15659 0.00000 -0.00001 0.00007 0.00006 0.15665 D20 -0.00431 -0.00000 -0.00001 -0.00002 -0.00002 -0.00433 D21 3.12588 -0.00000 -0.00000 0.00001 0.00001 3.12588 D22 0.00080 -0.00000 -0.00000 0.00000 0.00000 0.00080 D23 -3.12746 0.00000 0.00000 0.00000 0.00000 -3.12746 D24 -0.00223 -0.00000 -0.00000 -0.00001 -0.00002 -0.00225 D25 3.13217 0.00000 0.00000 0.00001 0.00001 3.13218 D26 0.01797 -0.00000 -0.00001 -0.00003 -0.00003 0.01794 D27 -3.13218 -0.00000 0.00000 -0.00002 -0.00002 -3.13220 D28 -0.00971 0.00000 0.00001 0.00002 0.00003 -0.00968 D29 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D30 -0.93285 0.00000 -0.00000 0.00001 0.00001 -0.93284 D31 1.22422 0.00000 -0.00000 0.00002 0.00001 1.22424 D32 -3.00881 0.00000 -0.00000 0.00002 0.00002 -3.00880 D33 -3.00332 0.00000 -0.00000 0.00001 0.00001 -3.00331 D34 -0.84624 -0.00000 -0.00000 0.00002 0.00001 -0.84623 D35 1.20391 0.00000 -0.00000 0.00002 0.00001 1.20392 D36 1.17254 -0.00000 -0.00000 0.00001 0.00001 1.17255 D37 -2.95357 -0.00000 -0.00000 0.00001 0.00001 -2.95356 D38 -0.90342 -0.00000 -0.00000 0.00001 0.00001 -0.90341 D39 1.23809 -0.00000 -0.00000 0.00003 0.00002 1.23812 D40 -0.84292 -0.00000 -0.00000 0.00003 0.00002 -0.84290 D41 -2.95295 -0.00000 -0.00000 0.00002 0.00002 -2.95292 D42 -2.98802 0.00000 -0.00000 0.00003 0.00003 -2.98799 D43 1.21415 0.00000 0.00000 0.00003 0.00003 1.21418 D44 -0.89587 0.00000 -0.00000 0.00003 0.00003 -0.89585 D45 -0.88477 0.00000 -0.00000 0.00004 0.00003 -0.88474 D46 -2.96578 0.00000 -0.00000 0.00003 0.00003 -2.96575 D47 1.20738 0.00000 -0.00000 0.00003 0.00003 1.20741 D48 -3.05447 0.00000 0.00000 0.00001 0.00001 -3.05446 D49 0.07662 0.00000 0.00000 0.00001 0.00001 0.07663 D50 1.15851 0.00000 0.00000 0.00001 0.00002 1.15852 D51 -1.99359 0.00000 0.00000 0.00001 0.00001 -1.99358 D52 -0.95291 -0.00000 0.00000 0.00000 0.00001 -0.95291 D53 2.17817 -0.00000 0.00000 0.00000 0.00000 2.17818 D54 1.11589 0.00000 -0.00000 0.00002 0.00002 1.11591 D55 -0.98243 0.00000 -0.00000 0.00001 0.00001 -0.98242 D56 -3.07518 0.00000 -0.00000 0.00002 0.00002 -3.07517 D57 -1.05265 -0.00000 0.00000 0.00001 0.00001 -1.05264 D58 3.13221 -0.00000 0.00000 0.00001 0.00001 3.13222 D59 1.03946 -0.00000 0.00000 0.00001 0.00001 1.03947 D60 -3.12148 0.00000 -0.00000 0.00002 0.00002 -3.12146 D61 1.06338 -0.00000 -0.00000 0.00002 0.00002 1.06340 D62 -1.02937 0.00000 -0.00000 0.00002 0.00002 -1.02935 D63 1.88074 0.00000 0.00000 -0.00002 -0.00002 1.88072 D64 -1.24859 -0.00000 -0.00000 -0.00005 -0.00005 -1.24864 D65 -2.23686 0.00000 0.00000 -0.00001 -0.00001 -2.23687 D66 0.91700 -0.00000 -0.00000 -0.00004 -0.00005 0.91695 D67 -0.15355 -0.00000 0.00000 -0.00002 -0.00002 -0.15357 D68 3.00030 -0.00000 -0.00000 -0.00006 -0.00006 3.00024 D69 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D70 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12695 D71 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D73 -3.12922 0.00000 -0.00000 0.00000 0.00000 -3.12921 D74 0.01905 -0.00000 -0.00000 0.00000 0.00000 0.01905 D75 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00250 D76 -3.13242 -0.00000 -0.00000 0.00000 0.00000 -3.13242 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D79 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13617 -0.00000 -0.00000 0.00000 -0.00000 -3.13617 D81 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D82 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D83 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D84 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00307 0.00000 0.00001 0.00001 0.00002 0.00309 D86 -3.12608 -0.00000 0.00000 -0.00001 -0.00001 -3.12609 D87 3.13016 0.00000 0.00000 0.00002 0.00002 3.13017 D88 0.00101 -0.00000 -0.00000 -0.00001 -0.00001 0.00100 D89 -2.96543 -0.00000 0.00002 -0.00009 -0.00007 -2.96550 D90 0.17836 -0.00000 0.00002 -0.00009 -0.00007 0.17829 D91 0.19122 0.00000 0.00003 -0.00010 -0.00007 0.19114 D92 -2.94818 0.00000 0.00002 -0.00010 -0.00007 -2.94825 D93 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 -0.00000 -0.00000 0.00000 0.00000 3.13986 D97 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D98 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D101 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D102 0.02320 -0.00000 0.00000 -0.00001 -0.00001 0.02319 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00808 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13302 0.00000 -0.00000 0.00000 0.00000 3.13302 D106 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00500 D107 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D108 3.13872 -0.00000 -0.00000 0.00000 0.00000 3.13873 D109 -0.00429 -0.00000 -0.00000 0.00000 0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D111 3.12455 0.00000 -0.00000 0.00001 0.00001 3.12456 D112 -0.01069 0.00000 -0.00000 0.00001 0.00000 -0.01068 D113 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D120 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D124 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-5.406386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759363 -1.639142 2.626408 2 9 0 -3.561629 -1.007072 1.755032 3 9 0 -6.955006 -0.903818 -1.475035 4 8 0 -0.769911 0.270985 -1.207668 5 7 0 -2.133163 1.985791 0.761280 6 7 0 1.554894 -1.070622 0.258106 7 7 0 -1.851382 2.695523 -0.352917 8 7 0 -3.720957 3.485903 0.630699 9 7 0 8.609213 0.938057 -1.742008 10 6 0 -1.496751 -0.217893 -0.104346 11 6 0 -0.874046 -1.585109 0.303027 12 6 0 -1.376454 0.793081 1.064067 13 6 0 -2.971590 -0.418615 -0.466101 14 6 0 -0.802595 -2.538162 -0.891363 15 6 0 0.487879 -1.409749 0.913361 16 6 0 -3.934054 -0.797495 0.470335 17 6 0 -3.418325 -0.213272 -1.772509 18 6 0 2.653998 -0.966762 1.078910 19 6 0 -5.274730 -0.967004 0.163380 20 6 0 -4.753411 -0.372512 -2.132641 21 6 0 -3.254664 2.459049 1.323892 22 6 0 2.409505 -1.238124 2.402774 23 6 0 -5.661482 -0.746944 -1.152147 24 6 0 3.940768 -0.572511 0.493125 25 6 0 -2.832246 3.583632 -0.385500 26 6 0 5.137828 -0.647794 1.221901 27 6 0 3.979170 -0.104877 -0.829626 28 6 0 6.340097 -0.258886 0.653037 29 6 0 5.176182 0.285201 -1.410091 30 6 0 6.364325 0.211304 -0.668879 31 6 0 7.601611 0.611701 -1.260533 32 1 0 -1.533406 -2.010666 1.066533 33 1 0 -0.325116 1.061937 1.190449 34 1 0 -1.757293 0.384004 1.998490 35 1 0 -0.132316 -2.136852 -1.652864 36 1 0 -1.793785 -2.675129 -1.331676 37 1 0 -0.426269 -3.513859 -0.573153 38 1 0 -0.982245 1.221296 -1.282271 39 1 0 -2.686497 0.073351 -2.519581 40 1 0 -5.988970 -1.257753 0.924988 41 1 0 -5.090650 -0.211167 -3.150770 42 1 0 -3.679887 2.036242 2.223055 43 1 0 3.092611 -1.214059 3.240463 44 1 0 -2.897883 4.326862 -1.167969 45 1 0 5.136308 -1.024499 2.239776 46 1 0 3.052956 -0.050203 -1.391614 47 1 0 7.262492 -0.321391 1.221398 48 1 0 5.199107 0.648839 -2.432447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453064 0.000000 3 F 8.767783 4.686043 0.000000 4 O 4.548341 4.266698 6.301353 0.000000 5 N 4.998554 3.461978 6.049886 2.945466 0.000000 6 N 2.562214 5.331382 8.686196 3.058287 4.816285 7 N 5.872111 4.591035 6.345186 2.789008 1.350761 8 N 7.093814 4.634257 5.844899 4.735394 2.188259 9 N 9.345863 12.811800 15.675099 9.417987 11.079839 10 C 3.816676 2.888566 5.669377 1.408764 2.451643 11 C 2.840606 3.108947 6.372107 2.395440 3.814013 12 C 3.594208 2.914271 6.359776 2.408581 1.444591 13 C 4.997330 2.372311 4.137750 2.423399 2.826764 14 C 3.952552 4.118242 6.392489 2.827088 4.996778 15 C 1.749530 4.155608 7.833068 2.984237 4.292165 16 C 5.233085 1.353909 3.594707 3.737532 3.327843 17 C 6.231906 3.618591 3.615724 2.750935 3.592716 18 C 2.537023 6.252423 9.942815 4.299257 5.633415 19 C 6.551989 2.338734 2.347706 4.868859 4.352692 20 C 7.392129 4.115460 2.358338 4.139798 4.560928 21 C 5.882527 3.506296 5.730219 4.167783 1.340996 22 C 1.712833 6.010607 10.141165 5.041963 5.807233 23 C 7.503382 3.595655 1.342412 4.996672 4.855727 24 C 3.976171 7.620185 11.077063 5.078847 6.596169 25 C 7.017735 5.117465 6.190432 3.987833 2.087323 26 C 4.703867 8.723180 12.392564 6.453553 7.746950 27 C 4.966416 8.022348 10.982307 4.778908 6.653005 28 C 6.078149 9.990914 13.479777 7.368528 8.766209 29 C 6.285277 9.382821 12.189492 5.949555 7.812386 30 C 6.760079 10.290012 13.390219 7.154802 8.797810 31 C 8.184801 11.676130 14.636869 8.378620 10.037015 32 H 2.797861 2.365359 6.089206 3.310717 4.052722 33 H 3.245596 3.882598 7.411103 2.564062 2.075265 34 H 3.289522 2.291286 6.382795 3.356657 2.058564 35 H 4.399429 4.964911 6.935495 2.530297 5.179542 36 H 4.822682 3.928798 5.458598 3.121424 5.120529 37 H 3.893261 4.640573 7.088732 3.853018 5.911036 38 H 5.147142 4.565529 6.342488 0.976596 2.466813 39 H 6.425557 4.495051 4.501790 2.330981 3.837662 40 H 6.969955 2.577556 2.611246 5.841561 5.041291 41 H 8.344912 5.199833 2.600707 4.762027 5.373778 42 H 5.777376 3.081362 5.748585 4.832592 2.128776 43 H 2.449859 6.821163 11.103459 6.075386 6.610151 44 H 7.960273 6.118444 6.626806 4.580391 3.128484 45 H 4.436769 8.711452 12.649675 6.960358 8.005811 46 H 4.891809 7.387132 10.044647 3.840744 5.972943 47 H 6.782419 10.858938 14.482653 8.412537 9.685718 48 H 7.109022 9.850255 12.290234 6.105083 8.108607 6 7 8 9 10 6 N 0.000000 7 N 5.114676 0.000000 8 N 6.981070 2.255551 0.000000 9 N 7.602544 10.697772 12.812274 0.000000 10 C 3.189209 2.945428 4.382407 10.302847 0.000000 11 C 2.483236 4.439511 5.824726 10.024008 1.556597 12 C 3.565917 2.419232 3.596636 10.373458 1.549752 13 C 4.630188 3.311425 4.124292 11.729600 1.531766 14 C 3.005446 5.364824 6.864610 10.069252 2.546546 15 C 1.297261 4.891714 6.462322 8.861108 2.528835 16 C 5.499835 4.149270 4.291693 12.854577 2.570339 17 C 5.439793 3.596059 4.421639 12.082556 2.544649 18 C 1.375695 5.980043 7.788913 6.859337 4.380595 19 C 6.831067 5.039839 4.739302 14.142972 3.860826 20 C 6.782163 4.582797 4.856889 13.432420 3.839755 21 C 6.060225 2.199274 1.323773 12.347661 3.506586 22 C 2.314739 6.420480 7.939726 7.768614 4.752405 23 C 7.360004 5.196750 4.986098 14.381930 4.326982 24 C 2.448621 6.704091 8.671314 5.391847 5.481727 25 C 6.428320 1.323591 1.353521 11.821429 4.039083 26 C 3.734314 7.906129 9.793622 4.832204 6.779482 27 C 2.827178 6.485741 8.620800 4.832956 5.524899 28 C 4.869605 8.765889 10.735397 3.509673 7.873468 29 C 4.211279 7.504261 9.673076 3.510284 6.818072 30 C 5.062931 8.588890 10.682922 2.592161 7.892998 31 C 6.457497 9.722406 11.833780 1.163438 9.208973 32 H 3.327887 4.925866 5.931913 10.929574 2.141573 33 H 2.991907 2.716629 4.209593 9.404089 2.164991 34 H 4.014406 3.298649 3.917730 11.034616 2.202744 35 H 2.763210 5.291209 7.050416 9.267003 2.818154 36 H 4.039245 5.459414 6.747090 11.020248 2.762712 37 H 3.253522 6.374628 7.829489 10.140302 3.497014 38 H 3.750029 1.947420 4.035894 9.606646 1.929634 39 H 5.197462 3.502518 4.758138 11.355413 2.708076 40 H 7.575594 5.863536 5.266190 15.001380 4.724496 41 H 7.518135 5.173943 5.462956 13.819971 4.711354 42 H 6.396605 3.227028 2.153787 12.959541 3.906918 43 H 3.358512 7.255362 8.679011 7.738832 5.765617 44 H 7.140990 2.102556 2.149388 12.009446 4.873322 45 H 4.093370 8.329972 10.068962 5.636249 7.081172 46 H 2.450923 5.715806 7.904410 5.654328 4.731280 47 H 5.836605 9.728461 11.639612 3.490221 8.859607 48 H 4.845195 7.630384 9.848824 3.491300 7.141834 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520309 2.520731 0.000000 14 C 1.529700 3.905151 3.062330 0.000000 15 C 1.502697 2.889795 3.853984 2.489110 0.000000 16 C 3.164171 3.069816 1.395277 3.832776 4.486047 17 C 3.558531 3.637053 1.395866 3.608819 4.889160 18 C 3.664893 4.397933 5.859588 4.277770 2.217141 19 C 4.446075 4.371006 2.449782 4.856028 5.828050 20 C 4.738390 4.793891 2.440157 4.673302 6.150212 21 C 4.802575 2.524011 3.400759 5.991003 5.398404 22 C 3.912933 4.500157 6.152903 4.781111 2.437304 23 C 5.073421 5.064065 2.795350 5.185099 6.520758 24 C 4.923812 5.519390 6.980293 5.317902 3.577710 25 C 5.569965 3.465220 4.005484 6.469292 6.135481 26 C 6.153496 6.673597 8.286406 6.582401 4.722054 27 C 5.198816 5.751096 6.967327 5.365627 4.114584 28 C 7.343380 7.798766 9.380059 7.654954 5.969983 29 C 6.560342 7.022567 8.232416 6.632212 5.500133 30 C 7.521018 7.953693 9.359339 7.679441 6.297929 31 C 8.894237 9.275900 10.652946 8.982684 7.708259 32 H 1.094895 2.808138 2.636658 2.155387 2.114274 33 H 2.845293 1.092505 3.455433 4.186005 2.616671 34 H 2.744472 1.088820 2.862328 4.219212 3.071784 35 H 2.163352 4.184985 3.524517 1.090966 2.738399 36 H 2.169405 4.235828 2.688550 1.093203 3.442001 37 H 2.165242 4.704581 4.008822 1.093099 2.733619 38 H 3.225025 2.417451 2.704244 3.783993 3.728868 39 H 3.742002 3.882880 2.130748 3.608348 4.905235 40 H 5.162988 5.049808 3.426931 5.642434 6.478643 41 H 5.621048 5.706892 3.426499 5.376545 7.005266 42 H 4.967236 2.862604 3.709389 6.237273 5.564209 43 H 4.949806 5.360770 7.151635 5.830770 3.498332 44 H 6.419591 4.447959 4.797667 7.182987 6.978827 45 H 6.339530 6.863087 8.568949 6.882280 4.849297 46 H 4.544127 5.134314 6.106346 4.615784 3.706871 47 H 8.285146 8.711957 10.372731 8.626903 6.868390 48 H 7.025420 7.448787 8.471497 6.967951 6.134157 16 17 18 19 20 16 C 0.000000 17 C 2.374372 0.000000 18 C 6.618266 6.750663 0.000000 19 C 1.385774 2.786040 7.981411 0.000000 20 C 2.761782 1.391943 8.095486 2.428354 0.000000 21 C 3.434416 4.093384 6.834360 4.143103 4.712919 22 C 6.645992 7.242024 1.373328 8.008487 8.522126 23 C 2.370445 2.387763 8.612384 1.388745 1.387863 24 C 7.878068 7.708333 1.467772 9.229830 9.084238 25 C 4.597903 4.084577 7.276638 5.193774 4.732278 26 C 9.104191 9.075409 2.508305 10.471090 10.448221 27 C 8.049144 7.458130 2.478192 9.346870 8.833314 28 C 10.289881 10.055454 3.777536 11.646691 11.438480 29 C 9.365075 8.616576 3.758184 10.642622 9.977549 30 C 10.410192 9.853858 4.267216 11.728115 11.228869 31 C 11.749609 11.062626 5.695912 13.050671 12.424806 32 H 2.755058 3.852753 4.315581 3.987784 4.825628 33 H 4.123164 4.469141 3.605992 5.447032 5.719298 34 H 2.910238 4.163676 4.704220 4.191087 5.158999 35 H 4.555772 3.809505 4.073726 5.577787 4.969667 36 H 3.369495 2.982316 5.339684 4.155702 3.834445 37 H 4.557637 4.613538 4.324935 5.525987 5.569939 38 H 3.982502 2.869287 4.856442 5.030307 4.181512 39 H 3.354753 1.084362 6.523178 3.870345 2.149570 40 H 2.154350 3.869838 8.649234 1.083845 3.414579 41 H 3.846283 2.167090 8.856675 3.404227 1.084597 42 H 3.341661 4.592740 7.102478 3.975585 5.091820 43 H 7.564467 8.277908 2.219425 8.918626 9.546649 44 H 5.478752 4.609680 7.993391 5.953731 5.143705 45 H 9.244129 9.483579 2.740950 10.616235 10.832804 46 H 7.269361 6.484532 2.665096 8.521085 7.848080 47 H 11.231804 11.093017 4.655644 12.598340 12.475340 48 H 9.691886 8.685556 4.627891 10.911028 10.009278 21 22 23 24 25 21 C 0.000000 22 C 6.849517 0.000000 23 C 4.711894 8.832868 0.000000 24 C 7.852055 2.536645 9.743745 0.000000 25 C 2.089293 7.648513 5.229361 7.994950 0.000000 26 C 8.949681 3.030956 11.057623 1.403472 9.165739 27 C 7.971180 3.767825 9.667390 1.403504 7.758720 28 C 9.994831 4.412486 12.146390 2.425018 9.998769 29 C 9.125757 4.951056 10.889758 2.425726 8.721488 30 C 10.077125 5.213108 12.073601 2.799687 9.799481 31 C 11.311528 6.618129 13.332941 4.228409 10.884091 32 H 4.796594 4.234254 4.853921 5.688907 5.923813 33 H 3.248381 3.773349 6.102181 4.621195 3.889507 34 H 2.646321 4.489650 5.142786 5.970674 4.132379 35 H 6.303367 4.869986 5.723132 4.862349 6.451339 36 H 5.962046 5.803340 4.325414 6.374638 6.414495 37 H 6.875626 4.698588 5.949665 5.372103 7.496554 38 H 3.672602 5.579629 5.078008 5.532253 3.131667 39 H 4.559238 7.205468 3.375396 7.308500 4.110671 40 H 4.631433 8.527521 2.163946 9.962718 5.926322 41 H 5.524808 9.388760 2.146486 9.745515 5.210337 42 H 1.080775 6.916246 4.802586 8.238485 3.149201 43 H 7.579767 1.081174 9.805477 2.945984 8.442120 44 H 3.134548 8.478658 5.777651 8.574977 1.081183 45 H 9.131394 2.740011 11.321416 2.164348 9.572085 46 H 7.311388 4.027725 8.745526 2.147849 6.989465 47 H 10.878967 5.078142 13.147012 3.409882 10.942352 48 H 9.426197 5.892527 11.024508 3.410877 8.792362 26 27 28 29 30 26 C 0.000000 27 C 2.417853 0.000000 28 C 1.385751 2.792130 0.000000 29 C 2.792729 1.386341 2.430479 0.000000 30 C 2.411927 2.411385 1.403256 1.402334 0.000000 31 C 3.717397 3.717694 2.451753 2.451872 1.428723 32 H 6.810794 6.133183 8.076618 7.511541 8.385878 33 H 5.724327 4.895818 6.816043 6.134363 6.994948 34 H 7.015012 6.414378 8.233546 7.726660 8.550168 35 H 6.185142 4.659501 7.122925 5.839986 6.977708 36 H 7.660164 6.339184 8.714205 7.572989 8.679030 37 H 6.511200 5.576273 7.608028 6.820615 7.745848 38 H 6.871656 5.155507 7.717062 6.230476 7.440996 39 H 8.702803 6.878867 9.573676 7.943398 9.239129 40 H 11.147458 10.186834 12.372452 11.510600 12.542026 41 H 11.132505 9.362726 12.047125 10.425171 11.728373 42 H 9.271378 8.518474 10.398685 9.731179 10.610366 43 H 2.928849 4.310672 4.260668 5.311939 5.293271 44 H 9.748401 8.188324 10.473081 9.032396 10.147680 45 H 1.085347 3.406744 2.133778 3.877942 3.390502 46 H 3.396214 1.084754 3.876783 2.149634 3.399397 47 H 2.149590 3.877342 1.085244 3.412532 2.159540 48 H 3.878050 2.150668 3.412629 1.085344 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784711 0.000000 33 H 8.309214 3.303968 0.000000 34 H 9.912728 2.579362 1.778667 0.000000 35 H 8.217183 3.061714 4.284139 4.725214 0.000000 36 H 9.953984 2.502142 4.741705 4.522127 1.775777 37 H 9.052049 2.484736 4.904940 4.855750 1.774354 38 H 8.605502 4.033142 2.563505 3.473492 3.483801 39 H 10.378833 4.304992 4.507521 4.623082 3.487124 40 H 13.891553 4.520947 6.126228 4.664210 6.458988 41 H 12.858601 5.803260 6.570943 6.162822 5.526035 42 H 11.892725 4.724657 3.642806 2.544934 6.709897 43 H 6.627477 5.173064 4.589507 5.255272 5.932651 44 H 11.137790 6.857044 4.779227 5.183969 7.047204 45 H 4.583343 6.843545 5.939819 7.040159 6.644424 46 H 4.598431 5.560631 4.394915 5.900834 3.816846 47 H 2.673134 8.957982 7.712739 9.080638 8.138824 48 H 2.673348 8.040059 6.619144 8.251960 6.065632 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980348 4.820130 0.000000 39 H 3.124452 4.665328 2.398580 0.000000 40 H 4.970016 6.186928 6.007076 4.954111 0.000000 41 H 4.499948 6.269636 4.735212 2.501861 4.302804 42 H 6.196007 7.014872 4.497635 5.228035 4.226966 43 H 6.849530 5.675850 6.556716 8.260364 9.372217 44 H 7.090396 8.242548 3.650655 4.468098 6.717381 45 H 7.969068 6.712060 7.408448 9.222420 11.205127 46 H 5.512235 4.977127 4.232199 5.850546 9.411761 47 H 9.699197 8.516414 8.753509 10.636405 13.287809 48 H 7.820551 7.240848 6.313456 7.907055 11.835562 41 42 43 44 45 41 H 0.000000 42 H 5.993254 0.000000 43 H 10.431655 7.580654 0.000000 44 H 5.416036 4.166235 9.274810 0.000000 45 H 11.589227 9.332401 2.283419 10.237090 0.000000 46 H 8.332998 7.921506 4.776220 7.390616 4.298442 47 H 13.104508 11.238212 4.718197 11.425785 2.460104 48 H 10.350590 10.121024 6.331637 8.982650 4.963232 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485550 4.306912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865635 0.0628666 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6238400897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5695614511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000002 -0.000004 0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1536 433. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000001433 0.000000177 2 9 0.000001137 -0.000001124 0.000001859 3 9 0.000001944 0.000001208 0.000002996 4 8 -0.000000754 0.000000601 0.000002551 5 7 0.000004647 -0.000001717 0.000002947 6 7 0.000000011 -0.000000022 -0.000002386 7 7 -0.000002354 0.000000658 0.000003587 8 7 0.000000973 -0.000000269 0.000004651 9 7 0.000000644 0.000001370 -0.000003417 10 6 0.000001384 0.000001711 -0.000002637 11 6 -0.000000335 -0.000002004 0.000001089 12 6 -0.000001149 -0.000000577 0.000002102 13 6 -0.000000274 -0.000000718 0.000003396 14 6 -0.000000113 0.000001430 -0.000001670 15 6 0.000000030 -0.000000657 -0.000002454 16 6 -0.000001047 0.000000126 -0.000001486 17 6 -0.000001625 0.000000807 0.000000467 18 6 0.000000882 -0.000001102 -0.000001635 19 6 0.000002092 -0.000000122 0.000002975 20 6 0.000000882 0.000001856 0.000001813 21 6 -0.000002899 0.000000011 0.000001769 22 6 0.000000637 -0.000001030 -0.000002244 23 6 -0.000004850 0.000000013 0.000000922 24 6 0.000000039 0.000000128 -0.000001470 25 6 0.000000116 0.000001233 0.000001022 26 6 -0.000000090 -0.000001324 -0.000001769 27 6 0.000000076 0.000000497 -0.000002019 28 6 0.000001795 -0.000000143 -0.000002696 29 6 -0.000001355 0.000001058 -0.000002734 30 6 -0.000000104 0.000000244 -0.000002094 31 6 -0.000002281 0.000000042 -0.000001889 32 1 0.000000489 -0.000000493 -0.000001256 33 1 0.000000726 -0.000001116 0.000000618 34 1 0.000001818 -0.000000805 0.000001471 35 1 -0.000000653 0.000000779 -0.000001402 36 1 -0.000000490 0.000001010 -0.000000616 37 1 -0.000000299 0.000000454 -0.000001502 38 1 -0.000000619 -0.000000003 0.000001039 39 1 -0.000001186 0.000001472 0.000000932 40 1 -0.000000128 -0.000000484 0.000001342 41 1 -0.000001401 0.000001855 0.000001866 42 1 0.000001800 -0.000001998 0.000002691 43 1 0.000000938 -0.000002158 -0.000001760 44 1 -0.000000261 0.000000770 0.000003802 45 1 0.000001017 -0.000001225 -0.000003142 46 1 -0.000000655 0.000000664 -0.000000932 47 1 0.000000362 -0.000000783 -0.000003383 48 1 -0.000000784 0.000001308 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002645 RMS 0.000000468 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= -6.06D-10 DEPred=-5.41D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.66D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00284 0.00373 0.00564 0.00606 Eigenvalues --- 0.00806 0.01036 0.01283 0.01397 0.01517 Eigenvalues --- 0.01811 0.01852 0.01863 0.02047 0.02059 Eigenvalues --- 0.02121 0.02126 0.02129 0.02165 0.02168 Eigenvalues --- 0.02174 0.02181 0.02197 0.02199 0.02201 Eigenvalues --- 0.02223 0.02236 0.02244 0.02252 0.02264 Eigenvalues --- 0.02432 0.02488 0.02524 0.02770 0.04066 Eigenvalues --- 0.04825 0.05081 0.05313 0.05614 0.05637 Eigenvalues --- 0.05683 0.05690 0.06033 0.06609 0.06719 Eigenvalues --- 0.07829 0.08004 0.08575 0.09204 0.12770 Eigenvalues --- 0.14872 0.15782 0.15943 0.15955 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16040 0.16106 0.16276 0.16375 0.17201 Eigenvalues --- 0.17381 0.19356 0.20568 0.22013 0.22357 Eigenvalues --- 0.22722 0.23140 0.23364 0.23940 0.24069 Eigenvalues --- 0.24428 0.24658 0.24837 0.24993 0.25004 Eigenvalues --- 0.25167 0.25265 0.25864 0.26254 0.27418 Eigenvalues --- 0.27808 0.28963 0.29602 0.31026 0.32053 Eigenvalues --- 0.32499 0.33323 0.34203 0.34282 0.34452 Eigenvalues --- 0.34471 0.34591 0.34715 0.34848 0.35340 Eigenvalues --- 0.35343 0.35389 0.35418 0.35478 0.35531 Eigenvalues --- 0.35576 0.35888 0.35914 0.36060 0.36252 Eigenvalues --- 0.36927 0.41184 0.41550 0.42282 0.42814 Eigenvalues --- 0.43188 0.44089 0.44854 0.45416 0.46302 Eigenvalues --- 0.46521 0.46917 0.47394 0.47469 0.47700 Eigenvalues --- 0.48413 0.49181 0.49222 0.50577 0.52054 Eigenvalues --- 0.52984 0.53915 0.55617 0.56365 0.60778 Eigenvalues --- 0.64135 0.64964 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.88325908D-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= 1.39618880D-03 Quartic linear search produced a step of 0.01288. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30613 0.00000 -0.00000 0.00000 0.00000 3.30613 R2 3.23679 -0.00000 0.00000 0.00000 0.00000 3.23679 R3 2.55852 0.00000 -0.00000 0.00000 0.00000 2.55852 R4 2.53679 -0.00000 -0.00000 -0.00001 -0.00001 2.53679 R5 2.66218 -0.00000 -0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 -0.00000 -0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 -0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 -0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 0.00000 -0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R14 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R15 2.19858 0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94154 0.00000 -0.00000 0.00000 0.00000 2.94154 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83969 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 -0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63780 0.00000 -0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 -0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 -0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69990 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 -0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86015 -0.00000 -0.00000 -0.00000 -0.00000 1.86015 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91251 -0.00000 0.00000 -0.00001 -0.00001 1.91250 A5 2.26728 0.00000 -0.00000 -0.00000 -0.00000 2.26728 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 0.00000 -0.00000 0.00001 0.00001 1.79084 A8 1.79043 0.00000 -0.00000 0.00000 0.00000 1.79043 A9 1.87903 -0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 0.00000 -0.00000 0.00000 0.00000 1.93615 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90910 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91588 0.00000 -0.00000 0.00001 0.00001 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 -0.00000 0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 0.00000 -0.00000 0.00000 0.00000 1.90758 A20 1.88381 0.00000 -0.00000 0.00000 0.00000 1.88381 A21 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A22 1.90197 0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 -0.00000 0.00000 0.00000 1.88269 A24 1.89911 -0.00000 -0.00000 -0.00001 -0.00001 1.89911 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A27 2.14271 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 -0.00000 -0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92252 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92857 A32 1.92293 -0.00000 -0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89655 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12120 A38 2.17829 0.00000 -0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 -0.00000 0.00000 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0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 -0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.976705D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759357 -1.639066 2.626421 2 9 0 -3.561642 -1.007030 1.755042 3 9 0 -6.954993 -0.903853 -1.475052 4 8 0 -0.769908 0.271003 -1.207656 5 7 0 -2.133176 1.985799 0.761298 6 7 0 1.554900 -1.070624 0.258101 7 7 0 -1.851408 2.695546 -0.352893 8 7 0 -3.721016 3.485866 0.630703 9 7 0 8.609235 0.938000 -1.742013 10 6 0 -1.496749 -0.217878 -0.104339 11 6 0 -0.874041 -1.585095 0.303030 12 6 0 -1.376454 0.793097 1.064078 13 6 0 -2.971588 -0.418610 -0.466097 14 6 0 -0.802582 -2.538139 -0.891366 15 6 0 0.487883 -1.409728 0.913364 16 6 0 -3.934057 -0.797478 0.470337 17 6 0 -3.418315 -0.213293 -1.772514 18 6 0 2.654001 -0.966744 1.078908 19 6 0 -5.274729 -0.967000 0.163375 20 6 0 -4.753396 -0.372545 -2.132652 21 6 0 -3.254705 2.459019 1.323892 22 6 0 2.409501 -1.238058 2.402780 23 6 0 -5.661475 -0.746965 -1.152159 24 6 0 3.940776 -0.572510 0.493121 25 6 0 -2.832296 3.583627 -0.385486 26 6 0 5.137842 -0.647855 1.221882 27 6 0 3.979174 -0.104836 -0.829617 28 6 0 6.340116 -0.258962 0.653017 29 6 0 5.176190 0.285228 -1.410083 30 6 0 6.364339 0.211273 -0.668884 31 6 0 7.601629 0.611654 -1.260538 32 1 0 -1.533401 -2.010658 1.066531 33 1 0 -0.325116 1.061962 1.190445 34 1 0 -1.757272 0.384018 1.998507 35 1 0 -0.132295 -2.136829 -1.652859 36 1 0 -1.793769 -2.675101 -1.331685 37 1 0 -0.426262 -3.513839 -0.573154 38 1 0 -0.982259 1.221308 -1.282268 39 1 0 -2.686482 0.073319 -2.519586 40 1 0 -5.988976 -1.257738 0.924980 41 1 0 -5.090629 -0.211220 -3.150787 42 1 0 -3.679923 2.036191 2.223047 43 1 0 3.092602 -1.213964 3.240472 44 1 0 -2.897941 4.326861 -1.167950 45 1 0 5.136323 -1.024601 2.239741 46 1 0 3.052954 -0.050120 -1.391590 47 1 0 7.262517 -0.321515 1.221361 48 1 0 5.199115 0.648899 -2.432427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767771 4.686042 0.000000 4 O 4.548314 4.266699 6.301354 0.000000 5 N 4.998507 3.461946 6.049899 2.945471 0.000000 6 N 2.562216 5.331405 8.686191 3.058291 4.816309 7 N 5.872075 4.591008 6.345194 2.789026 1.350761 8 N 7.093769 4.634183 5.844865 4.735393 2.188263 9 N 9.345858 12.811822 15.675104 9.418002 11.079885 10 C 3.816653 2.888571 5.669378 1.408762 2.451645 11 C 2.840606 3.108970 6.372099 2.395436 3.814016 12 C 3.594165 2.914264 6.359789 2.408579 1.444590 13 C 4.997312 2.372311 4.137749 2.423400 2.826768 14 C 3.952570 4.118274 6.392476 2.827081 4.996779 15 C 1.749531 4.155627 7.833061 2.984229 4.292165 16 C 5.233078 1.353910 3.594705 3.737533 3.327832 17 C 6.231885 3.618592 3.615723 2.750939 3.592742 18 C 2.537024 6.252439 9.942808 4.299249 5.633422 19 C 6.551981 2.338733 2.347705 4.868859 4.352688 20 C 7.392111 4.115460 2.358337 4.139801 4.560953 21 C 5.882480 3.506222 5.730194 4.167777 1.340999 22 C 1.712833 6.010614 10.141155 5.041939 5.807205 23 C 7.503372 3.595657 1.342409 4.996675 4.855741 24 C 3.976171 7.620205 11.077061 5.078848 6.596192 25 C 7.017698 5.117415 6.190416 3.987842 2.087328 26 C 4.703866 8.723203 12.392564 6.453562 7.746997 27 C 4.966415 8.022363 10.982305 4.778907 6.653013 28 C 6.078148 9.990939 13.479780 7.368542 8.766262 29 C 6.285275 9.382838 12.189493 5.949560 7.812404 30 C 6.760075 10.290032 13.390221 7.154811 8.797847 31 C 8.184796 11.676150 14.636872 8.378632 10.037057 32 H 2.797870 2.365391 6.089197 3.310713 4.052723 33 H 3.245560 3.882602 7.411111 2.564048 2.075264 34 H 3.289462 2.291296 6.382831 3.356656 2.058566 35 H 4.399437 4.964943 6.935493 2.530299 5.179551 36 H 4.822699 3.928831 5.458581 3.121411 5.120524 37 H 3.893295 4.640602 7.088707 3.853014 5.911035 38 H 5.147117 4.565518 6.342477 0.976596 2.466823 39 H 6.425531 4.495053 4.501788 2.330986 3.837698 40 H 6.969958 2.577559 2.611241 5.841563 5.041282 41 H 8.344891 5.199834 2.600707 4.762030 5.373810 42 H 5.777320 3.081269 5.748555 4.832576 2.128773 43 H 2.449858 6.821165 11.103446 6.075357 6.610109 44 H 7.960237 6.118397 6.626790 4.580402 3.128488 45 H 4.436769 8.711477 12.649671 6.960366 8.005867 46 H 4.891805 7.387141 10.044642 3.840733 5.972926 47 H 6.782420 10.858967 14.482657 8.412554 9.685783 48 H 7.109021 9.850272 12.290238 6.105089 8.108617 6 7 8 9 10 6 N 0.000000 7 N 5.114712 0.000000 8 N 6.981098 2.255549 0.000000 9 N 7.602544 10.697835 12.812357 0.000000 10 C 3.189216 2.945437 4.382394 10.302861 0.000000 11 C 2.483234 4.439523 5.824713 10.024008 1.556598 12 C 3.565935 2.419235 3.596636 10.373482 1.549755 13 C 4.630192 3.311433 4.124264 11.729612 1.531767 14 C 3.005428 5.364835 6.864590 10.069232 2.546545 15 C 1.297262 4.891724 6.462319 8.861107 2.528831 16 C 5.499846 4.149259 4.291637 12.854593 2.570343 17 C 5.439787 3.596090 4.421635 12.082564 2.544650 18 C 1.375695 5.980061 7.788932 6.859334 4.380593 19 C 6.831072 5.039832 4.739244 14.142984 3.860828 20 C 6.782155 4.582822 4.856879 13.432425 3.839756 21 C 6.060247 2.199272 1.323772 12.347727 3.506570 22 C 2.314740 6.420461 7.939708 7.768606 4.752389 23 C 7.360004 5.196761 4.986065 14.381940 4.326986 24 C 2.448623 6.704127 8.671355 5.391843 5.481733 25 C 6.428355 1.323591 1.353521 11.821512 4.039081 26 C 3.734311 7.906191 9.793697 4.832202 6.779494 27 C 2.827186 6.485761 8.620824 4.832954 5.524902 28 C 4.869604 8.765959 10.735484 3.509670 7.873482 29 C 4.211284 7.504293 9.673116 3.510283 6.818079 30 C 5.062930 8.588944 10.682990 2.592161 7.893008 31 C 6.457496 9.722465 11.833857 1.163439 9.208985 32 H 3.327886 4.925875 5.931895 10.929573 2.141574 33 H 2.991930 2.716626 4.209604 9.404111 2.164989 34 H 4.014409 3.298652 3.917735 11.034621 2.202751 35 H 2.763185 5.291230 7.050410 9.266977 2.818159 36 H 4.039227 5.459414 6.747056 11.020225 2.762706 37 H 3.253504 6.374638 7.829466 10.140282 3.497011 38 H 3.750049 1.947443 4.035897 9.606685 1.929630 39 H 5.197449 3.502568 4.758157 11.355418 2.708076 40 H 7.575606 5.863522 5.266121 15.001396 4.724501 41 H 7.518122 5.173979 5.462962 13.819973 4.711355 42 H 6.396615 3.227024 2.153789 12.959596 3.906892 43 H 3.358513 7.255327 8.678980 7.738820 5.765596 44 H 7.141027 2.102556 2.149390 12.009540 4.873322 45 H 4.093360 8.330043 10.069050 5.636247 7.081183 46 H 2.450934 5.715798 7.904400 5.654329 4.731275 47 H 5.836602 9.728544 11.639718 3.490217 8.859625 48 H 4.845204 7.630406 9.848852 3.491299 7.141841 11 12 13 14 15 11 C 0.000000 12 C 2.547039 0.000000 13 C 2.520307 2.520738 0.000000 14 C 1.529700 3.905154 3.062326 0.000000 15 C 1.502696 2.889793 3.853980 2.489108 0.000000 16 C 3.164179 3.069820 1.395277 3.832789 4.486053 17 C 3.558518 3.637069 1.395867 3.608794 4.889149 18 C 3.664891 4.397934 5.859585 4.277760 2.217140 19 C 4.446077 4.371014 2.449781 4.856033 5.828052 20 C 4.738378 4.793907 2.440158 4.673278 6.150201 21 C 4.802560 2.524010 3.400731 5.990982 5.398398 22 C 3.912931 4.500130 6.152891 4.781117 2.437303 23 C 5.073417 5.064080 2.795352 5.185090 6.520754 24 C 4.923812 5.519403 6.980298 5.317889 3.577710 25 C 5.569965 3.465223 4.005472 6.469288 6.135487 26 C 6.153490 6.673627 8.286415 6.582372 4.722050 27 C 5.198822 5.751096 6.967330 5.365628 4.114589 28 C 7.343376 7.798798 9.380070 7.654926 5.969981 29 C 6.560347 7.022574 8.232422 6.632208 5.500137 30 C 7.521017 7.953713 9.359348 7.679422 6.297928 31 C 8.894236 9.275922 10.652957 8.982664 7.708257 32 H 1.094894 2.808146 2.636654 2.155387 2.114277 33 H 2.845300 1.092505 3.455436 4.186005 2.616675 34 H 2.744475 1.088819 2.862350 4.219218 3.071771 35 H 2.163354 4.184990 3.524523 1.090966 2.738393 36 H 2.169403 4.235827 2.688540 1.093203 3.441998 37 H 2.165238 4.704582 4.008813 1.093098 2.733620 38 H 3.225024 2.417455 2.704236 3.783984 3.728870 39 H 3.741984 3.882898 2.130750 3.608309 4.905218 40 H 5.162998 5.049816 3.426933 5.642449 6.478652 41 H 5.621032 5.706911 3.426501 5.376513 7.005251 42 H 4.967208 2.862597 3.709352 6.237240 5.564192 43 H 4.949804 5.360732 7.151618 5.830779 3.498331 44 H 6.419594 4.447961 4.797658 7.182984 6.978834 45 H 6.339517 6.863124 8.568955 6.882239 4.849288 46 H 4.544137 5.134294 6.106343 4.615802 3.706878 47 H 8.285140 8.711998 10.372745 8.626869 6.868387 48 H 7.025431 7.448788 8.471506 6.967958 6.134165 16 17 18 19 20 16 C 0.000000 17 C 2.374372 0.000000 18 C 6.618272 6.750653 0.000000 19 C 1.385772 2.786039 7.981414 0.000000 20 C 2.761781 1.391943 8.095476 2.428354 0.000000 21 C 3.434364 4.093379 6.834375 4.143055 4.712911 22 C 6.645990 7.242006 1.373328 8.008483 8.522110 23 C 2.370446 2.387764 8.612381 1.388747 1.387863 24 C 7.878079 7.708330 1.467773 9.229837 9.084234 25 C 4.597869 4.084589 7.276660 5.193740 4.732284 26 C 9.104206 9.075410 2.508305 10.471099 10.448219 27 C 8.049153 7.458127 2.478192 9.346876 8.833309 28 C 10.289898 10.055459 3.777536 11.646703 11.438482 29 C 9.365086 8.616577 3.758184 10.642629 9.977548 30 C 10.410205 9.853860 4.267213 11.728124 11.228869 31 C 11.749623 11.062632 5.695908 13.050681 12.424809 32 H 2.755068 3.852738 4.315582 3.987787 4.825614 33 H 4.123170 4.469147 3.605998 5.447039 5.719305 34 H 2.910264 4.163706 4.704205 4.191117 5.159034 35 H 4.555790 3.809493 4.073708 5.577799 4.969656 36 H 3.369508 2.982277 5.339673 4.155706 3.834411 37 H 4.557643 4.613507 4.324930 5.525983 5.569906 38 H 3.982491 2.869283 4.856451 5.030295 4.181506 39 H 3.354753 1.084362 6.523163 3.870344 2.149569 40 H 2.154352 3.869837 8.649244 1.083845 3.414578 41 H 3.846283 2.167090 8.856661 3.404228 1.084597 42 H 3.341596 4.592726 7.102483 3.975527 5.091805 43 H 7.564460 8.277887 2.219425 8.918619 9.546630 44 H 5.478720 4.609695 7.993415 5.953698 5.143713 45 H 9.244142 9.483577 2.740949 10.616243 10.832799 46 H 7.269364 6.484524 2.665094 8.521086 7.848073 47 H 11.231824 11.093023 4.655645 12.598354 12.475343 48 H 9.691898 8.685560 4.627892 10.911037 10.009280 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711869 8.832860 0.000000 24 C 7.852089 2.536643 9.743747 0.000000 25 C 2.089293 7.648498 5.229347 7.994994 0.000000 26 C 8.949744 3.030958 11.057628 1.403473 9.165816 27 C 7.971196 3.767818 9.667392 1.403505 7.758746 28 C 9.994903 4.412486 12.146398 2.425017 9.998856 29 C 9.125786 4.951050 10.889763 2.425726 8.721530 30 C 10.077179 5.213101 12.073606 2.799683 9.799551 31 C 11.311588 6.618121 13.332949 4.228405 10.884169 32 H 4.796575 4.234259 4.853915 5.688909 5.923808 33 H 3.248395 3.773325 6.102191 4.621211 3.889513 34 H 2.646326 4.489606 5.142823 5.970669 4.132385 35 H 6.303357 4.869982 5.723134 4.862327 6.451346 36 H 5.962014 5.803344 4.325400 6.374623 6.414476 37 H 6.875602 4.698607 5.949646 5.372093 7.496548 38 H 3.672602 5.579615 5.078000 5.532275 3.131678 39 H 4.559250 7.205445 3.375397 7.308492 4.110706 40 H 4.631377 8.527526 2.163944 9.962732 5.926278 41 H 5.524812 9.388741 2.146486 9.745506 5.210357 42 H 1.080774 6.916220 4.802555 8.238508 3.149202 43 H 7.579736 1.081174 9.805466 2.945981 8.442090 44 H 3.134549 8.478643 5.777637 8.575025 1.081183 45 H 9.131469 2.740019 11.321418 2.164347 9.572172 46 H 7.311374 4.027713 8.745525 2.147849 6.989459 47 H 10.879055 5.078146 13.147022 3.409882 10.942457 48 H 9.426216 5.892519 11.024515 3.410878 8.792393 26 27 28 29 30 26 C 0.000000 27 C 2.417856 0.000000 28 C 1.385752 2.792132 0.000000 29 C 2.792732 1.386340 2.430482 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717692 2.451750 2.451871 1.428722 32 H 6.810789 6.133190 8.076615 7.511546 8.385877 33 H 5.724366 4.895812 6.816083 6.134364 6.994968 34 H 7.015020 6.414365 8.233557 7.726651 8.550168 35 H 6.185104 4.659495 7.122889 5.839975 6.977681 36 H 7.660135 6.339180 8.714176 7.572980 8.679008 37 H 6.511165 5.576284 7.607995 6.820618 7.745830 38 H 6.871694 5.155519 7.717105 6.230496 7.441029 39 H 8.702799 6.878860 9.573677 7.943395 9.239128 40 H 11.147474 10.186845 12.372471 11.510613 12.542041 41 H 11.132498 9.362718 12.047121 10.425166 11.728369 42 H 9.271429 8.518481 10.398745 9.731199 10.610409 43 H 2.928855 4.310661 4.260669 5.311928 5.293262 44 H 9.748482 8.188353 10.473175 9.032443 10.147757 45 H 1.085346 3.406746 2.133779 3.877944 3.390502 46 H 3.396215 1.084754 3.876785 2.149635 3.399397 47 H 2.149592 3.877345 1.085243 3.412535 2.159540 48 H 3.878054 2.150668 3.412632 1.085344 2.158552 31 32 33 34 35 31 C 0.000000 32 H 9.784710 0.000000 33 H 8.309235 3.303982 0.000000 34 H 9.912730 2.579374 1.778664 0.000000 35 H 8.217156 3.061715 4.284136 4.725219 0.000000 36 H 9.953961 2.502142 4.741700 4.522137 1.775778 37 H 9.052029 2.484728 4.904942 4.855750 1.774355 38 H 8.605538 4.033140 2.563501 3.473498 3.483800 39 H 10.378836 4.304972 4.507526 4.623108 3.487097 40 H 13.891568 4.520959 6.126238 4.664241 6.459007 41 H 12.858600 5.803242 6.570951 6.162858 5.526015 42 H 11.892774 4.724624 3.642818 2.544933 6.709874 43 H 6.627465 5.173070 4.589472 5.255217 5.932650 44 H 11.137877 6.857042 4.779229 5.183975 7.047214 45 H 4.583341 6.843533 5.939872 7.040174 6.644374 46 H 4.598430 5.560641 4.394882 5.900806 3.816861 47 H 2.673130 8.957977 7.712791 9.080657 8.138781 48 H 2.673347 8.040070 6.619135 8.251949 6.065635 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980326 4.820123 0.000000 39 H 3.124397 4.665286 2.398585 0.000000 40 H 4.970032 6.186936 6.007065 4.954111 0.000000 41 H 4.499903 6.269593 4.735209 2.501860 4.302802 42 H 6.195964 7.014833 4.497628 5.228036 4.226900 43 H 6.849538 5.675877 6.556693 8.260338 9.372219 44 H 7.090379 8.242545 3.650666 4.468138 6.717336 45 H 7.969028 6.712006 7.408488 9.222413 11.205143 46 H 5.512245 4.977161 4.232190 5.850534 9.411767 47 H 9.699162 8.516369 8.753560 10.636408 13.287830 48 H 7.820552 7.240867 6.313471 7.907056 11.835575 41 42 43 44 45 41 H 0.000000 42 H 5.993250 0.000000 43 H 10.431633 7.580617 0.000000 44 H 5.416060 4.166237 9.274780 0.000000 45 H 11.589216 9.332465 2.283444 10.237183 0.000000 46 H 8.332988 7.921486 4.776202 7.390612 4.298442 47 H 13.104506 11.238289 4.718206 11.425897 2.460108 48 H 10.350589 10.121034 6.331622 8.982685 4.963235 46 47 48 46 H 0.000000 47 H 4.962015 0.000000 48 H 2.485553 4.306913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865658 0.0628663 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6245678953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5702890441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000002 0.000004 0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2772 2526. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001472 -0.000001497 -0.000000459 2 9 0.000001257 -0.000000979 0.000001192 3 9 0.000000044 0.000001053 0.000002436 4 8 -0.000000830 0.000001203 0.000001511 5 7 0.000000605 0.000000163 0.000001722 6 7 -0.000000414 -0.000000551 -0.000001424 7 7 -0.000000304 -0.000000022 0.000002252 8 7 0.000000028 -0.000001046 0.000004405 9 7 -0.000000378 0.000000950 -0.000002921 10 6 -0.000000162 0.000000894 -0.000000689 11 6 0.000000259 -0.000001087 -0.000000059 12 6 -0.000000368 -0.000000950 0.000000976 13 6 -0.000000173 0.000000002 0.000002423 14 6 -0.000000326 0.000001151 -0.000001099 15 6 0.000000404 -0.000000362 -0.000002414 16 6 0.000000551 0.000000098 -0.000000175 17 6 -0.000000839 0.000001039 0.000001250 18 6 0.000001301 -0.000000184 -0.000001231 19 6 0.000000029 -0.000000066 0.000001428 20 6 -0.000000177 0.000001431 0.000001616 21 6 -0.000000599 -0.000000149 0.000003016 22 6 0.000000743 -0.000001501 -0.000002082 23 6 -0.000001763 0.000000272 0.000002206 24 6 -0.000000116 -0.000000398 -0.000001987 25 6 0.000001258 -0.000000172 0.000002706 26 6 -0.000000262 -0.000000882 -0.000002458 27 6 -0.000000229 0.000000085 -0.000000772 28 6 0.000000861 -0.000000044 -0.000003373 29 6 -0.000000507 0.000000957 -0.000002266 30 6 -0.000000269 0.000000046 -0.000001846 31 6 -0.000000629 0.000000787 -0.000002852 32 1 0.000000176 -0.000000628 -0.000000607 33 1 0.000000706 -0.000000887 0.000000608 34 1 0.000001137 -0.000000956 0.000001269 35 1 -0.000000782 0.000000834 -0.000001141 36 1 -0.000000636 0.000000792 -0.000000892 37 1 -0.000000193 0.000000212 -0.000001838 38 1 -0.000000373 0.000000522 0.000001001 39 1 -0.000001164 0.000001531 0.000001002 40 1 0.000000329 -0.000000479 0.000001574 41 1 -0.000001248 0.000001876 0.000002062 42 1 0.000001157 -0.000001708 0.000002750 43 1 0.000001096 -0.000002083 -0.000001885 44 1 -0.000000470 0.000000754 0.000003781 45 1 0.000000950 -0.000001303 -0.000002758 46 1 -0.000000765 0.000000730 -0.000001205 47 1 0.000000417 -0.000000743 -0.000003285 48 1 -0.000000803 0.000001294 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004405 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001213 RMS 0.000000260 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.92D-10 DEPred=-1.98D-10 R= 9.71D-01 Trust test= 9.71D-01 RLast= 2.23D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00296 0.00357 0.00410 0.00609 Eigenvalues --- 0.00768 0.01033 0.01305 0.01405 0.01519 Eigenvalues --- 0.01810 0.01861 0.01883 0.02047 0.02060 Eigenvalues --- 0.02120 0.02124 0.02129 0.02165 0.02168 Eigenvalues --- 0.02176 0.02183 0.02197 0.02201 0.02203 Eigenvalues --- 0.02223 0.02236 0.02244 0.02254 0.02265 Eigenvalues --- 0.02433 0.02489 0.02520 0.02783 0.04048 Eigenvalues --- 0.04860 0.05072 0.05210 0.05616 0.05633 Eigenvalues --- 0.05681 0.05735 0.06047 0.06668 0.06755 Eigenvalues --- 0.07873 0.08018 0.08567 0.09204 0.12622 Eigenvalues --- 0.14782 0.15304 0.15851 0.15950 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16050 0.16090 0.16209 0.16426 0.17095 Eigenvalues --- 0.17374 0.19336 0.20460 0.22001 0.22304 Eigenvalues --- 0.22716 0.22908 0.23378 0.23919 0.24093 Eigenvalues --- 0.24462 0.24618 0.24900 0.24999 0.25030 Eigenvalues --- 0.25217 0.25530 0.25904 0.26294 0.27592 Eigenvalues --- 0.27887 0.28793 0.29631 0.31114 0.32094 Eigenvalues --- 0.32798 0.33503 0.34253 0.34452 0.34460 Eigenvalues --- 0.34573 0.34645 0.34823 0.35113 0.35339 Eigenvalues --- 0.35344 0.35364 0.35423 0.35485 0.35544 Eigenvalues --- 0.35620 0.35891 0.35918 0.36116 0.36255 Eigenvalues --- 0.37203 0.41255 0.41559 0.42221 0.42393 Eigenvalues --- 0.42879 0.44449 0.44845 0.45338 0.46238 Eigenvalues --- 0.46523 0.46909 0.47402 0.47534 0.47852 Eigenvalues --- 0.49022 0.49284 0.49537 0.52052 0.52330 Eigenvalues --- 0.53256 0.54384 0.55231 0.56408 0.62205 Eigenvalues --- 0.64756 0.65131 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.36771294D-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= 1.79431421D-03 Quartic linear search produced a step of 0.17532. Iteration 1 RMS(Cart)= 0.00007880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30613 0.00000 0.00000 0.00000 0.00000 3.30613 R2 3.23679 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53679 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 -0.00000 -0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 -0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 -0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50156 R14 2.55778 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94154 0.00000 0.00000 0.00000 0.00000 2.94154 R17 2.92861 -0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 -0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 -0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 0.00000 -0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R23 2.05757 0.00000 -0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 -0.00000 0.00000 0.00000 2.59521 R33 2.77369 -0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 -0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 -0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 -0.00000 -0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 -0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 -0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 -0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 0.00000 -0.00000 -0.00000 -0.00000 1.56175 A2 1.86015 0.00000 -0.00000 0.00000 0.00000 1.86015 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 -0.00000 0.00000 0.00000 1.91250 A5 2.26728 -0.00000 -0.00000 -0.00000 -0.00000 2.26727 A6 1.95574 -0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 -0.00000 0.00000 1.79043 A9 1.87902 0.00000 -0.00000 0.00000 0.00000 1.87903 A10 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 0.00000 0.00000 0.00000 0.00001 1.93616 A12 1.92263 0.00000 0.00000 -0.00000 0.00000 1.92263 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 -0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A20 1.88381 0.00000 0.00000 0.00000 0.00000 1.88382 A21 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A22 1.90196 0.00000 -0.00000 0.00000 0.00000 1.90197 A23 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89911 -0.00000 -0.00000 -0.00001 -0.00001 1.89910 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 -0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 0.00000 -0.00000 0.00000 0.00000 2.10587 A29 2.03456 -0.00000 -0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 -0.00000 -0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 -0.00000 -0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 -0.00000 0.00000 -0.00000 0.00000 1.98364 A37 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A38 2.17829 0.00000 -0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 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0.00000 1.92158 A58 2.10917 -0.00000 -0.00000 -0.00000 -0.00000 2.10917 A59 2.25236 0.00000 0.00000 0.00000 0.00000 2.25237 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12912 -0.00000 -0.00000 -0.00000 -0.00000 2.12912 A63 2.12480 0.00000 -0.00000 0.00000 0.00000 2.12480 A64 2.08245 -0.00000 -0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 0.00000 -0.00000 0.00000 0.00000 2.00385 A67 2.12240 0.00000 -0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10805 0.00000 -0.00000 0.00000 0.00000 2.10805 A70 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09950 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A73 2.07339 -0.00000 -0.00000 -0.00000 -0.00000 2.07339 A74 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A75 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 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0.00000 0.01354 D10 -1.01274 0.00000 -0.00000 -0.00000 -0.00000 -1.01275 D11 1.06651 -0.00000 -0.00000 -0.00001 -0.00001 1.06650 D12 3.13484 -0.00000 -0.00000 -0.00001 -0.00001 3.13482 D13 1.94473 0.00000 -0.00001 -0.00003 -0.00004 1.94469 D14 -2.25920 -0.00000 -0.00001 -0.00004 -0.00005 -2.25924 D15 -0.19088 -0.00000 -0.00001 -0.00004 -0.00005 -0.19092 D16 -0.02083 -0.00000 -0.00000 -0.00000 -0.00000 -0.02083 D17 3.12890 -0.00000 -0.00000 -0.00000 -0.00000 3.12890 D18 -2.99304 0.00000 0.00000 0.00003 0.00003 -2.99301 D19 0.15668 0.00000 0.00001 0.00002 0.00003 0.15671 D20 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D21 3.12588 -0.00000 -0.00000 -0.00001 -0.00001 3.12587 D22 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D23 -3.12746 0.00000 0.00000 -0.00001 -0.00000 -3.12746 D24 -0.00225 -0.00000 -0.00000 -0.00001 -0.00001 -0.00226 D25 3.13217 -0.00000 -0.00000 -0.00000 -0.00000 3.13217 D26 0.01795 -0.00000 0.00000 -0.00000 -0.00000 0.01795 D27 -3.13220 0.00000 -0.00000 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0.00001 -0.88471 D46 -2.96574 -0.00000 0.00000 0.00002 0.00002 -2.96572 D47 1.20743 -0.00000 0.00000 0.00002 0.00002 1.20745 D48 -3.05444 0.00000 0.00000 0.00001 0.00001 -3.05443 D49 0.07665 0.00000 0.00000 0.00001 0.00002 0.07667 D50 1.15854 -0.00000 0.00000 0.00001 0.00001 1.15855 D51 -1.99355 -0.00000 0.00000 0.00001 0.00001 -1.99354 D52 -0.95289 -0.00000 0.00000 0.00001 0.00001 -0.95288 D53 2.17820 -0.00000 0.00000 0.00001 0.00002 2.17821 D54 1.11592 -0.00000 0.00000 0.00001 0.00001 1.11593 D55 -0.98241 -0.00000 0.00000 0.00001 0.00001 -0.98240 D56 -3.07516 -0.00000 0.00000 0.00001 0.00001 -3.07515 D57 -1.05263 0.00000 0.00000 0.00001 0.00001 -1.05261 D58 3.13223 0.00000 0.00000 0.00001 0.00001 3.13224 D59 1.03948 0.00000 0.00000 0.00001 0.00001 1.03950 D60 -3.12145 -0.00000 0.00000 0.00001 0.00001 -3.12144 D61 1.06340 -0.00000 0.00000 0.00001 0.00001 1.06341 D62 -1.02934 -0.00000 0.00000 0.00001 0.00001 -1.02933 D63 1.88069 -0.00000 -0.00001 -0.00005 -0.00005 1.88063 D64 -1.24867 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0.00000 -0.00000 0.00000 -0.00000 3.13924 D101 -3.13132 -0.00000 0.00000 -0.00001 -0.00001 -3.13133 D102 0.02319 -0.00000 0.00000 -0.00001 -0.00001 0.02318 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13302 0.00000 -0.00000 0.00001 0.00001 3.13303 D106 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00499 D107 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D108 3.13872 -0.00000 -0.00000 0.00000 0.00000 3.13872 D109 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D111 3.12455 -0.00000 -0.00000 0.00001 0.00000 3.12456 D112 -0.01069 0.00000 -0.00000 0.00000 0.00000 -0.01068 D113 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-9.706980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759349 -1.638992 2.626418 2 9 0 -3.561643 -1.007032 1.755028 3 9 0 -6.954973 -0.903867 -1.475089 4 8 0 -0.769901 0.271067 -1.207626 5 7 0 -2.133212 1.985796 0.761357 6 7 0 1.554914 -1.070620 0.258088 7 7 0 -1.851461 2.695572 -0.352819 8 7 0 -3.721117 3.485795 0.630767 9 7 0 8.609281 0.937871 -1.742042 10 6 0 -1.496746 -0.217847 -0.104330 11 6 0 -0.874031 -1.585069 0.303013 12 6 0 -1.376465 0.793105 1.064110 13 6 0 -2.971581 -0.418587 -0.466101 14 6 0 -0.802562 -2.538090 -0.891402 15 6 0 0.487890 -1.409703 0.913352 16 6 0 -3.934054 -0.797474 0.470321 17 6 0 -3.418302 -0.213264 -1.772519 18 6 0 2.654008 -0.966719 1.078901 19 6 0 -5.274721 -0.967009 0.163349 20 6 0 -4.753378 -0.372528 -2.132669 21 6 0 -3.254772 2.458957 1.323944 22 6 0 2.409495 -1.237993 2.402779 23 6 0 -5.661462 -0.746968 -1.152187 24 6 0 3.940791 -0.572510 0.493113 25 6 0 -2.832386 3.583613 -0.385408 26 6 0 5.137840 -0.647762 1.221912 27 6 0 3.979214 -0.104961 -0.829668 28 6 0 6.340121 -0.258900 0.653041 29 6 0 5.176237 0.285070 -1.410141 30 6 0 6.364368 0.211207 -0.668905 31 6 0 7.601666 0.611554 -1.260564 32 1 0 -1.533393 -2.010650 1.066502 33 1 0 -0.325131 1.061986 1.190470 34 1 0 -1.757262 0.384001 1.998537 35 1 0 -0.132268 -2.136768 -1.652882 36 1 0 -1.793747 -2.675041 -1.331731 37 1 0 -0.426248 -3.513795 -0.573202 38 1 0 -0.982274 1.221367 -1.282230 39 1 0 -2.686468 0.073362 -2.519585 40 1 0 -5.988973 -1.257761 0.924944 41 1 0 -5.090606 -0.211198 -3.150805 42 1 0 -3.679980 2.036092 2.223086 43 1 0 3.092588 -1.213885 3.240478 44 1 0 -2.898050 4.326858 -1.167860 45 1 0 5.136303 -1.024407 2.239808 46 1 0 3.053006 -0.050317 -1.391668 47 1 0 7.262510 -0.321380 1.221414 48 1 0 5.199183 0.648642 -2.432520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453052 0.000000 3 F 8.767755 4.686041 0.000000 4 O 4.548277 4.266694 6.301359 0.000000 5 N 4.998445 3.461909 6.049894 2.945473 0.000000 6 N 2.562217 5.331419 8.686190 3.058301 4.816350 7 N 5.872021 4.590971 6.345178 2.789031 1.350761 8 N 7.093705 4.634101 5.844791 4.735383 2.188263 9 N 9.345860 12.811851 15.675116 9.418029 11.079996 10 C 3.816622 2.888568 5.669378 1.408759 2.451642 11 C 2.840607 3.108976 6.372091 2.395436 3.814013 12 C 3.594107 2.914252 6.359795 2.408574 1.444589 13 C 4.997289 2.372309 4.137749 2.423402 2.826760 14 C 3.952594 4.118283 6.392459 2.827087 4.996777 15 C 1.749531 4.155632 7.833054 2.984220 4.292166 16 C 5.233062 1.353911 3.594703 3.737533 3.327811 17 C 6.231863 3.618591 3.615722 2.750947 3.592750 18 C 2.537024 6.252447 9.942804 4.299241 5.633441 19 C 6.551967 2.338734 2.347704 4.868861 4.352671 20 C 7.392090 4.115460 2.358337 4.139808 4.560959 21 C 5.882414 3.506149 5.730154 4.167769 1.341001 22 C 1.712833 6.010609 10.141142 5.041909 5.807174 23 C 7.503357 3.595659 1.342407 4.996682 4.855738 24 C 3.976172 7.620221 11.077062 5.078854 6.596242 25 C 7.017639 5.117353 6.190364 3.987838 2.087327 26 C 4.703866 8.723204 12.392560 6.453550 7.746995 27 C 4.966418 8.022401 10.982316 4.778948 6.653148 28 C 6.078149 9.990947 13.479780 7.368539 8.766286 29 C 6.285278 9.382877 12.189506 5.949602 7.812549 30 C 6.760076 10.290056 13.390227 7.154830 8.797937 31 C 8.184796 11.676176 14.636881 8.378656 10.037159 32 H 2.797880 2.365400 6.089186 3.310711 4.052712 33 H 3.245509 3.882599 7.411113 2.564028 2.075264 34 H 3.289387 2.291301 6.382859 3.356653 2.058567 35 H 4.399451 4.964954 6.935486 2.530315 5.179562 36 H 4.822721 3.928841 5.458559 3.121412 5.120513 37 H 3.893339 4.640605 7.088679 3.853021 5.911030 38 H 5.147080 4.565505 6.342471 0.976595 2.466832 39 H 6.425508 4.495052 4.501787 2.330998 3.837717 40 H 6.969950 2.577564 2.611236 5.841566 5.041262 41 H 8.344871 5.199834 2.600708 4.762039 5.373823 42 H 5.777245 3.081182 5.748516 4.832563 2.128772 43 H 2.449855 6.821154 11.103430 6.075322 6.610067 44 H 7.960181 6.118334 6.626726 4.580398 3.128487 45 H 4.436768 8.711463 12.649662 6.960337 8.005809 46 H 4.891806 7.387190 10.044658 3.840804 5.973118 47 H 6.782421 10.858967 14.482653 8.412541 9.685778 48 H 7.109026 9.850324 12.290259 6.105152 8.108813 6 7 8 9 10 6 N 0.000000 7 N 5.114763 0.000000 8 N 6.981140 2.255550 0.000000 9 N 7.602542 10.697971 12.812527 0.000000 10 C 3.189232 2.945434 4.382369 10.302891 0.000000 11 C 2.483234 4.439524 5.824688 10.024005 1.556598 12 C 3.565967 2.419233 3.596632 10.373551 1.549756 13 C 4.630200 3.311418 4.124212 11.729636 1.531768 14 C 3.005410 5.364837 6.864557 10.069194 2.546546 15 C 1.297262 4.891731 6.462314 8.861107 2.528829 16 C 5.499857 4.149232 4.291560 12.854619 2.570343 17 C 5.439788 3.596090 4.421597 12.082581 2.544651 18 C 1.375696 5.980088 7.788962 6.859333 4.380595 19 C 6.831078 5.039805 4.739159 14.143005 3.860828 20 C 6.782153 4.582818 4.856830 13.432438 3.839757 21 C 6.060284 2.199273 1.323771 12.347863 3.506552 22 C 2.314740 6.420436 7.939686 7.768608 4.752369 23 C 7.360007 5.196746 4.985995 14.381957 4.326988 24 C 2.448624 6.704189 8.671426 5.391842 5.481746 25 C 6.428403 1.323590 1.353523 11.821681 4.039064 26 C 3.734317 7.906200 9.793716 4.832200 6.779490 27 C 2.827179 6.485919 8.620992 4.832954 5.524943 28 C 4.869608 8.765996 10.735537 3.509668 7.873486 29 C 4.211278 7.504464 9.673306 3.510284 6.818121 30 C 5.062929 8.589053 10.683122 2.592160 7.893032 31 C 6.457494 9.722590 11.834011 1.163439 9.209011 32 H 3.327886 4.925867 5.931856 10.929571 2.141573 33 H 2.991974 2.716621 4.209613 9.404187 2.164986 34 H 4.014423 3.298653 3.917735 11.034669 2.202758 35 H 2.763161 5.291247 7.050398 9.266931 2.818168 36 H 4.039210 5.459403 6.747004 11.020184 2.762702 37 H 3.253483 6.374640 7.829429 10.140232 3.497010 38 H 3.750081 1.947453 4.035896 9.606754 1.929628 39 H 5.197449 3.502584 4.758142 11.355434 2.708079 40 H 7.575616 5.863491 5.266027 15.001421 4.724503 41 H 7.518117 5.173983 5.462925 13.819980 4.711356 42 H 6.396639 3.227024 2.153791 12.959717 3.906868 43 H 3.358514 7.255292 8.678949 7.738828 5.765572 44 H 7.141077 2.102554 2.149392 12.009728 4.873304 45 H 4.093372 8.329994 10.069003 5.636244 7.081162 46 H 2.450916 5.716023 7.904624 5.654331 4.731337 47 H 5.836609 9.728550 11.639738 3.490211 8.859621 48 H 4.845196 7.630639 9.849107 3.491301 7.141900 11 12 13 14 15 11 C 0.000000 12 C 2.547041 0.000000 13 C 2.520304 2.520742 0.000000 14 C 1.529700 3.905156 3.062322 0.000000 15 C 1.502696 2.889794 3.853977 2.489108 0.000000 16 C 3.164180 3.069819 1.395276 3.832789 4.486055 17 C 3.558510 3.637078 1.395868 3.608777 4.889141 18 C 3.664891 4.397944 5.859585 4.277754 2.217140 19 C 4.446074 4.371015 2.449781 4.856027 5.828050 20 C 4.738369 4.793917 2.440158 4.673259 6.150192 21 C 4.802539 2.524008 3.400694 5.990957 5.398392 22 C 3.912930 4.500098 6.152876 4.781128 2.437303 23 C 5.073412 5.064088 2.795354 5.185078 6.520751 24 C 4.923812 5.519434 6.980306 5.317874 3.577712 25 C 5.569951 3.465219 4.005433 6.469270 6.135488 26 C 6.153496 6.673617 8.286412 6.582386 4.722055 27 C 5.198815 5.751192 6.967359 5.365567 4.114586 28 C 7.343381 7.798807 9.380074 7.654929 5.969985 29 C 6.560340 7.022672 8.232453 6.632146 5.500134 30 C 7.521015 7.953769 9.359365 7.679390 6.297927 31 C 8.894233 9.275986 10.652977 8.982627 7.708256 32 H 1.094894 2.808144 2.636650 2.155387 2.114279 33 H 2.845307 1.092505 3.455434 4.186009 2.616686 34 H 2.744474 1.088819 2.862370 4.219219 3.071760 35 H 2.163356 4.185000 3.524528 1.090966 2.738389 36 H 2.169401 4.235824 2.688530 1.093203 3.441996 37 H 2.165235 4.704581 4.008803 1.093098 2.733622 38 H 3.225026 2.417458 2.704230 3.783986 3.728872 39 H 3.741975 3.882911 2.130751 3.608290 4.905209 40 H 5.162999 5.049817 3.426934 5.642447 6.478655 41 H 5.621021 5.706923 3.426501 5.376490 7.005241 42 H 4.967176 2.862590 3.709313 6.237203 5.564175 43 H 4.949803 5.360692 7.151599 5.830793 3.498330 44 H 6.419580 4.447957 4.797617 7.182966 6.978837 45 H 6.339529 6.863072 8.568941 6.882284 4.849297 46 H 4.544120 5.134434 6.106386 4.615700 3.706867 47 H 8.285148 8.711986 10.372742 8.626887 6.868393 48 H 7.025420 7.448921 8.471550 6.967872 6.134160 16 17 18 19 20 16 C 0.000000 17 C 2.374371 0.000000 18 C 6.618276 6.750648 0.000000 19 C 1.385771 2.786039 7.981415 0.000000 20 C 2.761780 1.391942 8.095469 2.428354 0.000000 21 C 3.434304 4.093360 6.834398 4.142997 4.712887 22 C 6.645981 7.241989 1.373328 8.008474 8.522093 23 C 2.370447 2.387765 8.612380 1.388748 1.387864 24 C 7.878091 7.708333 1.467773 9.229845 9.084234 25 C 4.597812 4.084563 7.276692 5.193679 4.732249 26 C 9.104206 9.075405 2.508307 10.471098 10.448214 27 C 8.049184 7.458146 2.478192 9.346899 8.833322 28 C 10.289904 10.055458 3.777538 11.646707 11.438480 29 C 9.365118 8.616597 3.758184 10.642654 9.977562 30 C 10.410225 9.853871 4.267213 11.728139 11.228875 31 C 11.749646 11.062645 5.695908 13.050699 12.424818 32 H 2.755068 3.852729 4.315585 3.987782 4.825603 33 H 4.123171 4.469147 3.606017 5.447040 5.719306 34 H 2.910284 4.163730 4.704198 4.191141 5.159061 35 H 4.555796 3.809488 4.073695 5.577800 4.969648 36 H 3.369505 2.982250 5.339666 4.155697 3.834383 37 H 4.557635 4.613485 4.324930 5.525967 5.569879 38 H 3.982482 2.869282 4.856461 5.030287 4.181503 39 H 3.354752 1.084362 6.523155 3.870344 2.149568 40 H 2.154353 3.869837 8.649251 1.083845 3.414576 41 H 3.846282 2.167089 8.856652 3.404228 1.084597 42 H 3.341532 4.592705 7.102495 3.975466 5.091781 43 H 7.564447 8.277866 2.219427 8.918606 9.546611 44 H 5.478661 4.609662 7.993450 5.953630 5.143669 45 H 9.244131 9.483564 2.740952 10.616232 10.832788 46 H 7.269406 6.484553 2.665090 8.521117 7.848092 47 H 11.231823 11.093018 4.655648 12.598353 12.475338 48 H 9.691943 8.685592 4.627892 10.911073 10.009304 21 22 23 24 25 21 C 0.000000 22 C 6.849471 0.000000 23 C 4.711829 8.832849 0.000000 24 C 7.852147 2.536643 9.743752 0.000000 25 C 2.089293 7.648476 5.229298 7.995066 0.000000 26 C 8.949752 3.030954 11.057626 1.403473 9.165834 27 C 7.971341 3.767824 9.667410 1.403506 7.758919 28 C 9.994941 4.412486 12.146401 2.425018 9.998908 29 C 9.125948 4.951055 10.889782 2.425726 8.721725 30 C 10.077286 5.213103 12.073618 2.799683 9.799682 31 C 11.311713 6.618123 13.332963 4.228404 10.884322 32 H 4.796542 4.234265 4.853908 5.688911 5.923783 33 H 3.248406 3.773298 6.102195 4.621252 3.889514 34 H 2.646329 4.489559 5.142852 5.970681 4.132385 35 H 6.303350 4.869984 5.723131 4.862305 6.451348 36 H 5.961975 5.803353 4.325381 6.374607 6.414440 37 H 6.875571 4.698635 5.949623 5.372077 7.496530 38 H 3.672604 5.579592 5.077996 5.532306 3.131679 39 H 4.559249 7.205425 3.375397 7.308493 4.110701 40 H 4.631312 8.527523 2.163942 9.962744 5.926211 41 H 5.524799 9.388723 2.146486 9.745503 5.210333 42 H 1.080774 6.916185 4.802516 8.238553 3.149203 43 H 7.579700 1.081174 9.805452 2.945985 8.442058 44 H 3.134549 8.478624 5.777578 8.575103 1.081183 45 H 9.131417 2.740011 11.321410 2.164348 9.572126 46 H 7.311571 4.027717 8.745549 2.147847 6.989695 47 H 10.879063 5.078145 13.147020 3.409883 10.942475 48 H 9.426432 5.892527 11.024544 3.410879 8.792657 26 27 28 29 30 26 C 0.000000 27 C 2.417856 0.000000 28 C 1.385752 2.792133 0.000000 29 C 2.792733 1.386340 2.430484 0.000000 30 C 2.411927 2.411383 1.403257 1.402335 0.000000 31 C 3.717393 3.717691 2.451748 2.451871 1.428721 32 H 6.810797 6.133184 8.076621 7.511539 8.385876 33 H 5.724358 4.895927 6.816095 6.134478 6.995033 34 H 7.014992 6.414436 8.233547 7.726725 8.550204 35 H 6.185112 4.659421 7.122884 5.839901 6.977641 36 H 7.660146 6.339121 8.714176 7.572917 8.678975 37 H 6.511194 5.576201 7.608007 6.820534 7.745790 38 H 6.871694 5.155611 7.717120 6.230592 7.441085 39 H 8.702793 6.878876 9.573675 7.943413 9.239137 40 H 11.147478 10.186872 12.372479 11.510642 12.542060 41 H 11.132491 9.362724 12.047117 10.425174 11.728371 42 H 9.271427 8.518607 10.398772 9.731340 10.610501 43 H 2.928850 4.310674 4.260669 5.311941 5.293271 44 H 9.748507 8.188538 10.473236 9.032655 10.147903 45 H 1.085346 3.406746 2.133778 3.877945 3.390501 46 H 3.396214 1.084754 3.876785 2.149636 3.399397 47 H 2.149593 3.877345 1.085243 3.412536 2.159540 48 H 3.878054 2.150669 3.412633 1.085343 2.158552 31 32 33 34 35 31 C 0.000000 32 H 9.784707 0.000000 33 H 8.309306 3.303991 0.000000 34 H 9.912773 2.579372 1.778662 0.000000 35 H 8.217111 3.061717 4.284142 4.725224 0.000000 36 H 9.953921 2.502143 4.741698 4.522140 1.775778 37 H 9.051982 2.484722 4.904950 4.855744 1.774355 38 H 8.605602 4.033138 2.563491 3.473503 3.483814 39 H 10.378848 4.304963 4.507526 4.623132 3.487089 40 H 13.891590 4.520960 6.126243 4.664265 6.459013 41 H 12.858604 5.803229 6.570953 6.162886 5.526003 42 H 11.892883 4.724578 3.642827 2.544930 6.709854 43 H 6.627473 5.173075 4.589436 5.255159 5.932654 44 H 11.138048 6.857016 4.779228 5.183975 7.047216 45 H 4.583338 6.843549 5.939815 7.040104 6.644413 46 H 4.598431 5.560626 4.395049 5.900915 3.816737 47 H 2.673127 8.957987 7.712778 9.080626 8.138793 48 H 2.673347 8.040060 6.619286 8.252056 6.065534 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980317 4.820129 0.000000 39 H 3.124366 4.665264 2.398590 0.000000 40 H 4.970029 6.186925 6.007056 4.954110 0.000000 41 H 4.499870 6.269562 4.735209 2.501858 4.302800 42 H 6.195915 7.014787 4.497625 5.228030 4.226830 43 H 6.849550 5.675909 6.556664 8.260315 9.372213 44 H 7.090340 8.242528 3.650665 4.468127 6.717262 45 H 7.969069 6.712083 7.408457 9.222400 11.205137 46 H 5.512148 4.977025 4.232333 5.850560 9.411801 47 H 9.699178 8.516405 8.753557 10.636402 13.287833 48 H 7.820464 7.240747 6.313604 7.907086 11.835615 41 42 43 44 45 41 H 0.000000 42 H 5.993237 0.000000 43 H 10.431612 7.580574 0.000000 44 H 5.416025 4.166239 9.274752 0.000000 45 H 11.589205 9.332404 2.283422 10.237141 0.000000 46 H 8.332998 7.921657 4.776215 7.390861 4.298441 47 H 13.104499 11.238287 4.718203 11.425923 2.460108 48 H 10.350604 10.121226 6.331640 8.982973 4.963235 46 47 48 46 H 0.000000 47 H 4.962015 0.000000 48 H 2.485557 4.306913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6260624450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5717833087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001410 -0.000001632 -0.000000818 2 9 0.000000817 -0.000000966 0.000000911 3 9 -0.000001535 0.000000839 0.000001940 4 8 -0.000000919 0.000000887 0.000000147 5 7 -0.000000928 0.000000291 0.000002530 6 7 -0.000000614 -0.000000761 -0.000000664 7 7 -0.000000267 0.000000130 0.000002723 8 7 0.000000536 0.000000212 0.000003560 9 7 -0.000001277 0.000000658 -0.000002545 10 6 -0.000001027 0.000000101 0.000001192 11 6 0.000000776 -0.000000771 -0.000000903 12 6 0.000000623 -0.000001077 0.000000531 13 6 0.000000094 0.000000404 0.000001003 14 6 -0.000000549 0.000001083 -0.000000486 15 6 0.000000702 0.000000002 -0.000002249 16 6 0.000001456 -0.000000046 0.000001016 17 6 -0.000000199 0.000001121 0.000001717 18 6 0.000001459 0.000000094 -0.000001109 19 6 -0.000001544 -0.000000071 0.000000333 20 6 -0.000001108 0.000001153 0.000001465 21 6 0.000001506 -0.000001496 0.000002506 22 6 0.000000636 -0.000001784 -0.000002006 23 6 0.000001001 0.000000691 0.000003296 24 6 -0.000000273 -0.000000685 -0.000002430 25 6 0.000000217 -0.000000101 0.000002737 26 6 0.000000081 -0.000000514 -0.000002967 27 6 -0.000000331 -0.000000001 -0.000000264 28 6 0.000000021 -0.000000248 -0.000003717 29 6 -0.000000085 0.000000851 -0.000001790 30 6 -0.000000508 0.000000008 -0.000001736 31 6 0.000000644 0.000001280 -0.000003512 32 1 0.000000234 -0.000000763 -0.000000242 33 1 0.000000581 -0.000000647 0.000000734 34 1 0.000000674 -0.000001096 0.000001027 35 1 -0.000000770 0.000000955 -0.000001115 36 1 -0.000000711 0.000000644 -0.000001063 37 1 -0.000000102 0.000000081 -0.000002140 38 1 -0.000000357 0.000000757 0.000001125 39 1 -0.000001043 0.000001585 0.000001077 40 1 0.000000715 -0.000000487 0.000001845 41 1 -0.000001154 0.000001901 0.000002125 42 1 0.000000717 -0.000001470 0.000002804 43 1 0.000001319 -0.000001939 -0.000001991 44 1 -0.000000673 0.000000833 0.000003905 45 1 0.000000937 -0.000001493 -0.000002374 46 1 -0.000000723 0.000000893 -0.000001445 47 1 0.000000461 -0.000000800 -0.000003115 48 1 -0.000000918 0.000001394 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001248 RMS 0.000000257 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 20 DE= -2.64D-11 DEPred=-9.71D-11 R= 2.72D-01 Trust test= 2.72D-01 RLast= 2.26D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00290 0.00374 0.00424 0.00609 Eigenvalues --- 0.00778 0.01025 0.01233 0.01417 0.01517 Eigenvalues --- 0.01815 0.01864 0.01881 0.02047 0.02060 Eigenvalues --- 0.02120 0.02123 0.02129 0.02164 0.02169 Eigenvalues --- 0.02177 0.02183 0.02197 0.02202 0.02203 Eigenvalues --- 0.02223 0.02238 0.02244 0.02254 0.02265 Eigenvalues --- 0.02426 0.02477 0.02510 0.02776 0.04034 Eigenvalues --- 0.04849 0.05081 0.05174 0.05609 0.05644 Eigenvalues --- 0.05686 0.05738 0.06044 0.06646 0.06786 Eigenvalues --- 0.07912 0.08037 0.08480 0.09205 0.12604 Eigenvalues --- 0.14909 0.15222 0.15890 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16054 0.16100 0.16256 0.16428 0.17079 Eigenvalues --- 0.17386 0.19337 0.20452 0.21949 0.22197 Eigenvalues --- 0.22641 0.22794 0.23437 0.23937 0.24304 Eigenvalues --- 0.24470 0.24679 0.24871 0.24997 0.25055 Eigenvalues --- 0.25219 0.25330 0.25886 0.26374 0.27626 Eigenvalues --- 0.27876 0.28710 0.29627 0.31130 0.32029 Eigenvalues --- 0.32782 0.33465 0.34233 0.34452 0.34455 Eigenvalues --- 0.34573 0.34663 0.34837 0.35206 0.35341 Eigenvalues --- 0.35351 0.35393 0.35438 0.35489 0.35552 Eigenvalues --- 0.35683 0.35890 0.35927 0.36166 0.36228 Eigenvalues --- 0.37081 0.41358 0.41566 0.42262 0.42452 Eigenvalues --- 0.42928 0.44455 0.44804 0.45276 0.46160 Eigenvalues --- 0.46526 0.46809 0.47410 0.47528 0.48033 Eigenvalues --- 0.49012 0.49332 0.49600 0.51570 0.52068 Eigenvalues --- 0.52676 0.53829 0.55152 0.56582 0.61653 Eigenvalues --- 0.64886 0.65315 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.62840776D-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: 0.59678 0.40322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30613 0.00000 -0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 -0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 -0.00000 0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 -0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 -0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50156 0.00000 0.00000 -0.00000 0.00000 2.50157 R14 2.55779 -0.00000 -0.00000 0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 -0.00000 -0.00000 -0.00000 2.19858 R16 2.94154 0.00000 -0.00000 0.00000 0.00000 2.94155 R17 2.92861 -0.00000 -0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 -0.00000 -0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 -0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 -0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 -0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 0.00000 -0.00000 0.00000 0.00000 2.62268 R37 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 -0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 -0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.92693 A55 2.14125 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21497 0.00000 -0.00000 0.00000 -0.00000 2.21497 A57 1.92158 0.00000 -0.00000 0.00000 0.00000 1.92159 A58 2.10917 -0.00000 0.00000 -0.00000 0.00000 2.10917 A59 2.25237 -0.00000 -0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 0.00000 0.00000 -0.00000 0.00000 2.12912 A63 2.12480 0.00000 -0.00000 0.00000 0.00000 2.12480 A64 2.08245 0.00000 0.00000 -0.00000 0.00000 2.08245 A65 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 -0.00000 -0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 -0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 0.00000 -0.00000 0.00000 0.00000 2.10805 A70 2.09950 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A71 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A72 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A73 2.07339 0.00000 0.00000 -0.00000 0.00000 2.07339 A74 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A76 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A79 2.10240 -0.00000 -0.00000 0.00000 -0.00000 2.10240 A80 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A83 2.09449 0.00000 -0.00000 0.00000 0.00000 2.09449 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D1 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D2 -3.12544 -0.00000 -0.00001 -0.00000 -0.00001 -3.12545 D3 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D4 3.12594 0.00000 -0.00000 0.00000 -0.00000 3.12594 D5 -2.85155 -0.00000 0.00001 0.00001 0.00001 -2.85154 D6 -0.76713 0.00000 0.00001 0.00001 0.00002 -0.76711 D7 1.34336 0.00000 0.00001 0.00001 0.00002 1.34337 D8 3.00548 0.00000 0.00001 0.00000 0.00001 3.00549 D9 0.01354 0.00000 -0.00000 0.00000 -0.00000 0.01353 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 -1.01275 D11 1.06650 -0.00000 0.00000 -0.00001 -0.00001 1.06650 D12 3.13482 -0.00000 0.00000 -0.00001 -0.00001 3.13482 D13 1.94469 0.00000 0.00001 -0.00001 0.00001 1.94470 D14 -2.25924 -0.00000 0.00002 -0.00001 0.00001 -2.25923 D15 -0.19092 -0.00000 0.00002 -0.00001 0.00001 -0.19091 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12889 D18 -2.99301 -0.00000 -0.00001 -0.00000 -0.00001 -2.99303 D19 0.15671 -0.00000 -0.00001 -0.00001 -0.00002 0.15670 D20 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D21 3.12587 0.00000 0.00001 -0.00000 0.00000 3.12587 D22 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12746 -0.00000 0.00000 -0.00000 0.00000 -3.12746 D24 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00225 D25 3.13217 -0.00000 0.00000 -0.00000 0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00000 0.00000 0.01795 D27 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D30 -0.93284 0.00000 0.00000 -0.00000 -0.00000 -0.93284 D31 1.22423 0.00000 0.00000 -0.00000 0.00000 1.22423 D32 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D33 -3.00330 -0.00000 0.00000 -0.00000 -0.00000 -3.00330 D34 -0.84623 -0.00000 0.00000 -0.00000 -0.00000 -0.84623 D35 1.20392 -0.00000 0.00000 -0.00000 -0.00000 1.20392 D36 1.17255 -0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.95357 -0.00000 0.00000 -0.00000 -0.00000 -2.95357 D38 -0.90341 -0.00000 0.00000 -0.00000 -0.00000 -0.90341 D39 1.23815 -0.00000 -0.00001 -0.00000 -0.00001 1.23814 D40 -0.84286 -0.00000 -0.00001 -0.00000 -0.00001 -0.84287 D41 -2.95288 -0.00000 -0.00001 -0.00000 -0.00001 -2.95289 D42 -2.98796 -0.00000 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0.00000 -3.13834 D115 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D119 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D120 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.316238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759354 -1.639024 2.626421 2 9 0 -3.561645 -1.007028 1.755034 3 9 0 -6.954976 -0.903874 -1.475084 4 8 0 -0.769905 0.271046 -1.207632 5 7 0 -2.133201 1.985799 0.761337 6 7 0 1.554908 -1.070621 0.258095 7 7 0 -1.851431 2.695567 -0.352840 8 7 0 -3.721076 3.485828 0.630735 9 7 0 8.609262 0.937918 -1.742037 10 6 0 -1.496748 -0.217857 -0.104329 11 6 0 -0.874036 -1.585078 0.303024 12 6 0 -1.376465 0.793103 1.064102 13 6 0 -2.971583 -0.418596 -0.466097 14 6 0 -0.802575 -2.538107 -0.891384 15 6 0 0.487887 -1.409712 0.913358 16 6 0 -3.934056 -0.797477 0.470326 17 6 0 -3.418303 -0.213277 -1.772517 18 6 0 2.654006 -0.966728 1.078906 19 6 0 -5.274724 -0.967011 0.163355 20 6 0 -4.753380 -0.372541 -2.132665 21 6 0 -3.254754 2.458982 1.323917 22 6 0 2.409499 -1.238022 2.402780 23 6 0 -5.661463 -0.746976 -1.152181 24 6 0 3.940785 -0.572510 0.493116 25 6 0 -2.832340 3.583625 -0.385437 26 6 0 5.137842 -0.647800 1.221897 27 6 0 3.979196 -0.104910 -0.829646 28 6 0 6.340120 -0.258926 0.653025 29 6 0 5.176215 0.285135 -1.410119 30 6 0 6.364355 0.211233 -0.668901 31 6 0 7.601650 0.611592 -1.260561 32 1 0 -1.533397 -2.010651 1.066519 33 1 0 -0.325129 1.061978 1.190467 34 1 0 -1.757272 0.384011 1.998531 35 1 0 -0.132287 -2.136787 -1.652872 36 1 0 -1.793762 -2.675064 -1.331706 37 1 0 -0.426255 -3.513809 -0.573183 38 1 0 -0.982265 1.221349 -1.282236 39 1 0 -2.686469 0.073347 -2.519583 40 1 0 -5.988974 -1.257758 0.924953 41 1 0 -5.090607 -0.211215 -3.150802 42 1 0 -3.679975 2.036125 2.223057 43 1 0 3.092596 -1.213922 3.240476 44 1 0 -2.897988 4.326870 -1.167891 45 1 0 5.136314 -1.024485 2.239778 46 1 0 3.052982 -0.050236 -1.391634 47 1 0 7.262514 -0.321436 1.221385 48 1 0 5.199151 0.648746 -2.432484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453063 0.000000 3 F 8.767764 4.686043 0.000000 4 O 4.548292 4.266693 6.301355 0.000000 5 N 4.998476 3.461922 6.049901 2.945469 0.000000 6 N 2.562217 5.331415 8.686187 3.058297 4.816337 7 N 5.872042 4.590988 6.345201 2.789027 1.350760 8 N 7.093739 4.634137 5.844832 4.735380 2.188262 9 N 9.345861 12.811842 15.675107 9.418019 11.079957 10 C 3.816636 2.888567 5.669377 1.408760 2.451642 11 C 2.840607 3.108973 6.372090 2.395438 3.814015 12 C 3.594135 2.914253 6.359794 2.408575 1.444590 13 C 4.997300 2.372309 4.137749 2.423399 2.826764 14 C 3.952584 4.118276 6.392454 2.827087 4.996776 15 C 1.749532 4.155632 7.833054 2.984223 4.292168 16 C 5.233072 1.353911 3.594704 3.737530 3.327821 17 C 6.231872 3.618591 3.615722 2.750941 3.592748 18 C 2.537024 6.252447 9.942804 4.299245 5.633437 19 C 6.551976 2.338735 2.347704 4.868859 4.352682 20 C 7.392098 4.115459 2.358337 4.139802 4.560960 21 C 5.882451 3.506176 5.730170 4.167767 1.341000 22 C 1.712832 6.010615 10.141147 5.041921 5.807192 23 C 7.503365 3.595659 1.342408 4.996678 4.855744 24 C 3.976172 7.620216 11.077058 5.078851 6.596226 25 C 7.017665 5.117382 6.190404 3.987834 2.087327 26 C 4.703867 8.723207 12.392559 6.453554 7.747001 27 C 4.966416 8.022385 10.982306 4.778930 6.653096 28 C 6.078150 9.990947 13.479776 7.368539 8.766281 29 C 6.285277 9.382861 12.189494 5.949583 7.812493 30 C 6.760077 10.290049 13.390219 7.154822 8.797904 31 C 8.184798 11.676168 14.636872 8.378646 10.037123 32 H 2.797876 2.365396 6.089189 3.310713 4.052717 33 H 3.245533 3.882597 7.411113 2.564035 2.075264 34 H 3.289426 2.291297 6.382850 3.356655 2.058567 35 H 4.399447 4.964944 6.935472 2.530307 5.179554 36 H 4.822711 3.928831 5.458553 3.121416 5.120516 37 H 3.893322 4.640605 7.088681 3.853019 5.911032 38 H 5.147093 4.565509 6.342479 0.976595 2.466825 39 H 6.425517 4.495052 4.501787 2.330991 3.837710 40 H 6.969957 2.577562 2.611239 5.841562 5.041273 41 H 8.344878 5.199833 2.600707 4.762032 5.373821 42 H 5.777289 3.081206 5.748519 4.832560 2.128772 43 H 2.449855 6.821163 11.103438 6.075335 6.610090 44 H 7.960204 6.118366 6.626779 4.580396 3.128487 45 H 4.436770 8.711474 12.649666 6.960349 8.005838 46 H 4.891803 7.387168 10.044645 3.840774 5.973040 47 H 6.782423 10.858970 14.482652 8.412545 9.685785 48 H 7.109023 9.850301 12.290242 6.105125 8.108735 6 7 8 9 10 6 N 0.000000 7 N 5.114740 0.000000 8 N 6.981124 2.255550 0.000000 9 N 7.602544 10.697911 12.812460 0.000000 10 C 3.189227 2.945436 4.382377 10.302881 0.000000 11 C 2.483235 4.439525 5.824699 10.024008 1.556600 12 C 3.565959 2.419233 3.596634 10.373531 1.549755 13 C 4.630196 3.311431 4.124234 11.729626 1.531767 14 C 3.005418 5.364836 6.864567 10.069212 2.546545 15 C 1.297261 4.891726 6.462318 8.861107 2.528831 16 C 5.499852 4.149251 4.291595 12.854609 2.570341 17 C 5.439784 3.596101 4.421613 12.082570 2.544650 18 C 1.375696 5.980073 7.788953 6.859334 4.380596 19 C 6.831075 5.039828 4.739202 14.142996 3.860827 20 C 6.782149 4.582834 4.856855 13.432427 3.839755 21 C 6.060274 2.199273 1.323771 12.347817 3.506556 22 C 2.314740 6.420443 7.939701 7.768609 4.752378 23 C 7.360003 5.196767 4.986032 14.381947 4.326986 24 C 2.448623 6.704158 8.671399 5.391844 5.481741 25 C 6.428381 1.323590 1.353523 11.821607 4.039071 26 C 3.734315 7.906190 9.793711 4.832201 6.779492 27 C 2.827180 6.485848 8.620922 4.832956 5.524926 28 C 4.869606 8.765974 10.735518 3.509667 7.873485 29 C 4.211280 7.504388 9.673227 3.510286 6.818103 30 C 5.062929 8.589002 10.683069 2.592161 7.893023 31 C 6.457495 9.722533 11.833949 1.163439 9.209002 32 H 3.327887 4.925872 5.931873 10.929574 2.141574 33 H 2.991962 2.716617 4.209608 9.404165 2.164986 34 H 4.014424 3.298652 3.917737 11.034658 2.202757 35 H 2.763174 5.291237 7.050395 9.266955 2.818161 36 H 4.039219 5.459412 6.747021 11.020205 2.762704 37 H 3.253490 6.374640 7.829444 10.140250 3.497011 38 H 3.750066 1.947446 4.035890 9.606724 1.929630 39 H 5.197445 3.502585 4.758145 11.355422 2.708078 40 H 7.575611 5.863514 5.266074 15.001411 4.724501 41 H 7.518113 5.173996 5.462944 13.819969 4.711354 42 H 6.396635 3.227024 2.153791 12.959683 3.906870 43 H 3.358514 7.255303 8.678970 7.738828 5.765583 44 H 7.141052 2.102555 2.149391 12.009640 4.873313 45 H 4.093369 8.330009 10.069027 5.636244 7.081173 46 H 2.450921 5.715925 7.904530 5.654333 4.731310 47 H 5.836606 9.728540 11.639733 3.490211 8.859624 48 H 4.845198 7.630538 9.849000 3.491303 7.141875 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062318 0.000000 15 C 1.502696 2.889797 3.853977 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832782 4.486054 17 C 3.558511 3.637074 1.395867 3.608776 4.889141 18 C 3.664892 4.397945 5.859585 4.277759 2.217141 19 C 4.446073 4.371015 2.449781 4.856020 5.828050 20 C 4.738368 4.793913 2.440158 4.673256 6.150192 21 C 4.802547 2.524009 3.400705 5.990963 5.398399 22 C 3.912930 4.500117 6.152882 4.781124 2.437303 23 C 5.073411 5.064086 2.795354 5.185072 6.520750 24 C 4.923813 5.519427 6.980301 5.317882 3.577711 25 C 5.569958 3.465220 4.005455 6.469276 6.135486 26 C 6.153494 6.673627 8.286412 6.582383 4.722053 27 C 5.198817 5.751158 6.967345 5.365593 4.114585 28 C 7.343380 7.798809 9.380071 7.654929 5.969984 29 C 6.560343 7.022636 8.232437 6.632172 5.500134 30 C 7.521016 7.953752 9.359356 7.679404 6.297927 31 C 8.894235 9.275966 10.652967 8.982644 7.708257 32 H 1.094894 2.808144 2.636651 2.155387 2.114279 33 H 2.845305 1.092506 3.455433 4.186008 2.616684 34 H 2.744478 1.088819 2.862363 4.219220 3.071771 35 H 2.163355 4.184995 3.524516 1.090966 2.738392 36 H 2.169402 4.235825 2.688529 1.093203 3.441997 37 H 2.165237 4.704583 4.008804 1.093099 2.733621 38 H 3.225027 2.417455 2.704235 3.783987 3.728869 39 H 3.741978 3.882906 2.130751 3.608293 4.905210 40 H 5.162996 5.049816 3.426933 5.642439 6.478654 41 H 5.621021 5.706919 3.426501 5.376487 7.005240 42 H 4.967185 2.862593 3.709316 6.237208 5.564187 43 H 4.949803 5.360714 7.151608 5.830787 3.498331 44 H 6.419588 4.447958 4.797643 7.182974 6.978834 45 H 6.339526 6.863099 8.568947 6.882269 4.849296 46 H 4.544126 5.134380 6.106364 4.615741 3.706868 47 H 8.285145 8.711997 10.372742 8.626881 6.868392 48 H 7.025424 7.448871 8.471528 6.967907 6.134160 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618276 6.750647 0.000000 19 C 1.385772 2.786039 7.981415 0.000000 20 C 2.761779 1.391942 8.095469 2.428354 0.000000 21 C 3.434326 4.093363 6.834396 4.143020 4.712893 22 C 6.645987 7.241994 1.373327 8.008480 8.522098 23 C 2.370446 2.387765 8.612379 1.388747 1.387864 24 C 7.878086 7.708328 1.467772 9.229841 9.084229 25 C 4.597843 4.084582 7.276675 5.193718 4.732278 26 C 9.104207 9.075403 2.508306 10.471100 10.448211 27 C 8.049169 7.458132 2.478190 9.346887 8.833310 28 C 10.289902 10.055454 3.777537 11.646705 11.438475 29 C 9.365103 8.616582 3.758183 10.642641 9.977548 30 C 10.410216 9.853861 4.267213 11.728131 11.228866 31 C 11.749636 11.062634 5.695909 13.050691 12.424808 32 H 2.755068 3.852732 4.315585 3.987783 4.825606 33 H 4.123169 4.469146 3.606015 5.447039 5.719305 34 H 2.910277 4.163721 4.704208 4.191133 5.159052 35 H 4.555784 3.809476 4.073705 5.577787 4.969634 36 H 3.369497 2.982255 5.339672 4.155689 3.834382 37 H 4.557635 4.613488 4.324931 5.525968 5.569880 38 H 3.982487 2.869287 4.856453 5.030294 4.181510 39 H 3.354752 1.084362 6.523155 3.870344 2.149568 40 H 2.154353 3.869837 8.649249 1.083845 3.414577 41 H 3.846281 2.167089 8.856650 3.404227 1.084597 42 H 3.341545 4.592699 7.102501 3.975477 5.091776 43 H 7.564455 8.277873 2.219426 8.918614 9.546617 44 H 5.478697 4.609689 7.993430 5.953676 5.143707 45 H 9.244139 9.483567 2.740951 10.616240 10.832790 46 H 7.269385 6.484534 2.665090 8.521100 7.848076 47 H 11.231824 11.093016 4.655647 12.598354 12.475335 48 H 9.691921 8.685571 4.627891 10.911054 10.009285 21 22 23 24 25 21 C 0.000000 22 C 6.849492 0.000000 23 C 4.711844 8.832854 0.000000 24 C 7.852130 2.536643 9.743747 0.000000 25 C 2.089294 7.648484 5.229335 7.995032 0.000000 26 C 8.949757 3.030957 11.057625 1.403473 9.165821 27 C 7.971286 3.767821 9.667398 1.403505 7.758842 28 C 9.994934 4.412488 12.146397 2.425018 9.998881 29 C 9.125886 4.951053 10.889769 2.425726 8.721638 30 C 10.077250 5.213104 12.073609 2.799684 9.799621 31 C 11.311670 6.618125 13.332953 4.228406 10.884253 32 H 4.796555 4.234262 4.853909 5.688911 5.923795 33 H 3.248404 3.773313 6.102194 4.621241 3.889509 34 H 2.646330 4.489586 5.142842 5.970683 4.132385 35 H 6.303345 4.869986 5.723116 4.862318 6.451340 36 H 5.961984 5.803350 4.325375 6.374616 6.414457 37 H 6.875583 4.698623 5.949623 5.372082 7.496538 38 H 3.672598 5.579597 5.078003 5.532289 3.131673 39 H 4.559243 7.205431 3.375398 7.308487 4.110707 40 H 4.631338 8.527527 2.163943 9.962739 5.926252 41 H 5.524801 9.388727 2.146486 9.745497 5.210358 42 H 1.080774 6.916215 4.802517 8.238547 3.149204 43 H 7.579727 1.081174 9.805459 2.945984 8.442071 44 H 3.134549 8.478628 5.777625 8.575062 1.081183 45 H 9.131449 2.740016 11.321413 2.164347 9.572141 46 H 7.311492 4.027714 8.745533 2.147847 6.989591 47 H 10.879070 5.078148 13.147019 3.409883 10.942461 48 H 9.426346 5.892524 11.024525 3.410878 8.792540 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792732 1.386340 2.430482 0.000000 30 C 2.411927 2.411384 1.403256 1.402335 0.000000 31 C 3.717394 3.717692 2.451749 2.451872 1.428722 32 H 6.810795 6.133186 8.076619 7.511542 8.385878 33 H 5.724367 4.895886 6.816097 6.134437 6.995014 34 H 7.015011 6.414412 8.233559 7.726701 8.550197 35 H 6.185114 4.659454 7.122891 5.839934 6.977661 36 H 7.660144 6.339147 8.714178 7.572945 8.678991 37 H 6.511182 5.576232 7.608001 6.820565 7.745804 38 H 6.871688 5.155569 7.717108 6.230548 7.441058 39 H 8.702791 6.878863 9.573670 7.943398 9.239126 40 H 11.147478 10.186859 12.372476 11.510627 12.542052 41 H 11.132487 9.362713 12.047111 10.425161 11.728361 42 H 9.271443 8.518564 10.398776 9.731292 10.610477 43 H 2.928854 4.310669 4.260673 5.311937 5.293270 44 H 9.748487 8.188452 10.473199 9.032556 10.147831 45 H 1.085346 3.406745 2.133779 3.877944 3.390502 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877344 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412631 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784710 0.000000 33 H 8.309285 3.303986 0.000000 34 H 9.912764 2.579374 1.778662 0.000000 35 H 8.217133 3.061716 4.284140 4.725223 0.000000 36 H 9.953940 2.502142 4.741699 4.522139 1.775778 37 H 9.051999 2.484728 4.904948 4.855751 1.774355 38 H 8.605572 4.033140 2.563490 3.473500 3.483807 39 H 10.378836 4.304968 4.507525 4.623124 3.487080 40 H 13.891581 4.520957 6.126240 4.664256 6.458998 41 H 12.858593 5.803232 6.570952 6.162876 5.525989 42 H 11.892853 4.724592 3.642828 2.544933 6.709851 43 H 6.627474 5.173072 4.589456 5.255191 5.932655 44 H 11.137966 6.857030 4.779223 5.183976 7.047210 45 H 4.583340 6.843545 5.939844 7.040141 6.644404 46 H 4.598432 5.560631 4.394985 5.900875 3.816789 47 H 2.673128 8.957985 7.712790 9.080647 8.138792 48 H 2.673347 8.040063 6.619230 8.252017 6.065577 36 37 38 39 40 36 H 0.000000 37 H 1.774522 0.000000 38 H 3.980327 4.820128 0.000000 39 H 3.124378 4.665269 2.398593 0.000000 40 H 4.970017 6.186924 6.007062 4.954110 0.000000 41 H 4.499872 6.269564 4.735214 2.501858 4.302801 42 H 6.195921 7.014800 4.497619 5.228019 4.226845 43 H 6.849545 5.675895 6.556673 8.260323 9.372219 44 H 7.090361 8.242536 3.650662 4.468140 6.717311 45 H 7.969056 6.712053 7.408466 9.222402 11.205143 46 H 5.512190 4.977077 4.232270 5.850542 9.411783 47 H 9.699174 8.516390 8.753553 10.636398 13.287834 48 H 7.820502 7.240791 6.313544 7.907065 11.835594 41 42 43 44 45 41 H 0.000000 42 H 5.993227 0.000000 43 H 10.431618 7.580611 0.000000 44 H 5.416062 4.166239 9.274760 0.000000 45 H 11.589205 9.332447 2.283433 10.237149 0.000000 46 H 8.332984 7.921591 4.776209 7.390749 4.298440 47 H 13.104494 11.238305 4.718207 11.425900 2.460108 48 H 10.350586 10.121154 6.331634 8.982842 4.963234 46 47 48 46 H 0.000000 47 H 4.962014 0.000000 48 H 2.485556 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865675 0.0628659 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6253778412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5710988320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1602 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1536 433. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001092 -0.000001481 -0.000001195 2 9 0.000000688 -0.000001007 0.000000747 3 9 -0.000000995 0.000000867 0.000002176 4 8 -0.000000350 0.000000885 0.000000468 5 7 -0.000000072 0.000000030 0.000002169 6 7 -0.000000372 -0.000000308 -0.000001036 7 7 -0.000000152 0.000000106 0.000002583 8 7 -0.000000063 -0.000000370 0.000003801 9 7 -0.000000955 0.000000845 -0.000002802 10 6 -0.000000572 0.000000022 0.000000801 11 6 0.000000349 -0.000000275 -0.000000661 12 6 0.000000536 -0.000000870 0.000000952 13 6 -0.000000326 0.000000324 0.000000908 14 6 -0.000000430 0.000000694 -0.000001010 15 6 0.000000578 -0.000000488 -0.000001353 16 6 0.000000653 -0.000000195 0.000001182 17 6 -0.000000472 0.000001055 0.000001537 18 6 0.000000732 -0.000000601 -0.000001622 19 6 -0.000000286 -0.000000109 0.000001413 20 6 -0.000000884 0.000001295 0.000001579 21 6 0.000001042 -0.000001231 0.000002789 22 6 0.000000839 -0.000001567 -0.000001640 23 6 -0.000000010 0.000000730 0.000002246 24 6 0.000000166 -0.000000376 -0.000002016 25 6 0.000000364 0.000000163 0.000002932 26 6 0.000000497 -0.000000707 -0.000002529 27 6 -0.000000287 0.000000397 -0.000001463 28 6 0.000000121 -0.000000415 -0.000002875 29 6 -0.000000452 0.000000739 -0.000001898 30 6 -0.000000406 0.000000286 -0.000002348 31 6 -0.000000049 0.000000856 -0.000002927 32 1 0.000000426 -0.000000676 -0.000000486 33 1 0.000000468 -0.000000693 0.000000746 34 1 0.000000836 -0.000001128 0.000000943 35 1 -0.000000720 0.000000927 -0.000001165 36 1 -0.000000547 0.000000735 -0.000000877 37 1 -0.000000208 0.000000281 -0.000001977 38 1 -0.000000454 0.000000705 0.000001121 39 1 -0.000001097 0.000001504 0.000001142 40 1 0.000000446 -0.000000524 0.000001770 41 1 -0.000001267 0.000001904 0.000001987 42 1 0.000000907 -0.000001233 0.000002688 43 1 0.000001366 -0.000001925 -0.000001900 44 1 -0.000000556 0.000000820 0.000003762 45 1 0.000000930 -0.000001367 -0.000002579 46 1 -0.000000583 0.000000790 -0.000001324 47 1 0.000000510 -0.000000780 -0.000003065 48 1 -0.000000982 0.000001365 -0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000089 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -4.27D-11 DEPred=-5.32D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 9.58D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00133 0.00284 0.00375 0.00390 0.00612 Eigenvalues --- 0.00763 0.01026 0.01310 0.01419 0.01517 Eigenvalues --- 0.01813 0.01864 0.01889 0.02047 0.02060 Eigenvalues --- 0.02117 0.02123 0.02129 0.02164 0.02169 Eigenvalues --- 0.02180 0.02183 0.02197 0.02202 0.02206 Eigenvalues --- 0.02223 0.02240 0.02245 0.02254 0.02265 Eigenvalues --- 0.02426 0.02479 0.02512 0.02780 0.04047 Eigenvalues --- 0.04855 0.05133 0.05209 0.05621 0.05637 Eigenvalues --- 0.05685 0.05753 0.06056 0.06673 0.06796 Eigenvalues --- 0.07902 0.08096 0.08499 0.09208 0.12621 Eigenvalues --- 0.14972 0.15322 0.15906 0.15959 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16065 0.16100 0.16253 0.16461 0.17059 Eigenvalues --- 0.17424 0.19316 0.20498 0.21968 0.22198 Eigenvalues --- 0.22675 0.22810 0.23447 0.23939 0.24221 Eigenvalues --- 0.24491 0.24655 0.24872 0.24997 0.25074 Eigenvalues --- 0.25227 0.25273 0.25875 0.26499 0.27659 Eigenvalues --- 0.27864 0.28821 0.29665 0.31167 0.32086 Eigenvalues --- 0.32775 0.33552 0.34219 0.34452 0.34461 Eigenvalues --- 0.34569 0.34629 0.34833 0.35169 0.35341 Eigenvalues --- 0.35351 0.35405 0.35462 0.35501 0.35549 Eigenvalues --- 0.35600 0.35890 0.35934 0.36063 0.36243 Eigenvalues --- 0.36847 0.41309 0.41556 0.42289 0.42678 Eigenvalues --- 0.42906 0.44526 0.44837 0.45275 0.46104 Eigenvalues --- 0.46521 0.46872 0.47384 0.47538 0.48034 Eigenvalues --- 0.49061 0.49360 0.49673 0.50242 0.52060 Eigenvalues --- 0.52676 0.53830 0.55139 0.56512 0.61239 Eigenvalues --- 0.65374 0.65585 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.94281169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49594 0.50406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 -0.00000 0.00000 -0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 -0.00000 -0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 -0.00000 -0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 0.00000 -0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 -0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 -0.00000 0.00000 0.00000 2.94155 R17 2.92861 -0.00000 0.00000 -0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 0.00000 -0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 -0.00000 0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63039 R31 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R32 2.59521 0.00000 0.00000 -0.00000 0.00000 2.59521 R33 2.77369 -0.00000 0.00000 -0.00000 0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 0.00000 -0.00000 0.00000 0.00000 2.62268 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R45 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56175 0.00000 0.00000 -0.00000 0.00000 1.56175 A2 1.86016 0.00000 -0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 0.00000 2.09144 A4 1.91250 0.00000 -0.00000 0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 -0.00000 0.00000 -0.00000 2.26728 A6 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 -0.00000 -0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 -0.00000 0.00000 0.00000 1.90909 A14 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 -0.00000 -0.00000 0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 -0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 -0.00000 0.00000 0.00000 1.90758 A20 1.88382 0.00000 0.00000 -0.00000 0.00000 1.88382 A21 1.91762 -0.00000 -0.00000 0.00000 -0.00000 1.91762 A22 1.90197 0.00000 0.00000 -0.00000 0.00000 1.90197 A23 1.88269 -0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 0.00000 -0.00000 0.00000 -0.00000 1.89910 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 0.00000 -0.00000 0.00000 -0.00000 1.90685 A27 2.14272 -0.00000 -0.00000 0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 -0.00000 0.00000 0.00000 2.03456 A30 1.92253 -0.00000 0.00000 -0.00000 0.00000 1.92253 A31 1.92857 0.00000 -0.00000 0.00000 0.00000 1.92857 A32 1.92292 0.00000 -0.00000 0.00000 0.00000 1.92292 A33 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.035721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.639005 2.626424 2 9 0 -3.561650 -1.007035 1.755028 3 9 0 -6.954968 -0.903879 -1.475103 4 8 0 -0.769903 0.271062 -1.207620 5 7 0 -2.133215 1.985800 0.761352 6 7 0 1.554912 -1.070617 0.258095 7 7 0 -1.851445 2.695575 -0.352820 8 7 0 -3.721102 3.485815 0.630749 9 7 0 8.609273 0.937883 -1.742052 10 6 0 -1.496749 -0.217849 -0.104322 11 6 0 -0.874033 -1.585071 0.303026 12 6 0 -1.376474 0.793106 1.064114 13 6 0 -2.971581 -0.418591 -0.466098 14 6 0 -0.802569 -2.538094 -0.891386 15 6 0 0.487890 -1.409703 0.913359 16 6 0 -3.934056 -0.797480 0.470320 17 6 0 -3.418296 -0.213268 -1.772518 18 6 0 2.654010 -0.966721 1.078905 19 6 0 -5.274723 -0.967018 0.163343 20 6 0 -4.753371 -0.372535 -2.132672 21 6 0 -3.254775 2.458970 1.323928 22 6 0 2.409501 -1.238007 2.402782 23 6 0 -5.661458 -0.746978 -1.152194 24 6 0 3.940790 -0.572511 0.493114 25 6 0 -2.832361 3.583625 -0.385418 26 6 0 5.137844 -0.647781 1.221901 27 6 0 3.979205 -0.104938 -0.829658 28 6 0 6.340123 -0.258916 0.653026 29 6 0 5.176225 0.285098 -1.410135 30 6 0 6.364363 0.211215 -0.668911 31 6 0 7.601659 0.611565 -1.260574 32 1 0 -1.533393 -2.010648 1.066519 33 1 0 -0.325140 1.061985 1.190482 34 1 0 -1.757280 0.384007 1.998540 35 1 0 -0.132284 -2.136769 -1.652873 36 1 0 -1.793756 -2.675054 -1.331707 37 1 0 -0.426245 -3.513797 -0.573190 38 1 0 -0.982269 1.221364 -1.282222 39 1 0 -2.686461 0.073361 -2.519580 40 1 0 -5.988976 -1.257771 0.924937 41 1 0 -5.090594 -0.211206 -3.150810 42 1 0 -3.679998 2.036105 2.223063 43 1 0 3.092597 -1.213904 3.240478 44 1 0 -2.898011 4.326873 -1.167869 45 1 0 5.136313 -1.024443 2.239791 46 1 0 3.052993 -0.050278 -1.391651 47 1 0 7.262515 -0.321410 1.221391 48 1 0 5.199164 0.648688 -2.432507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453068 0.000000 3 F 8.767767 4.686043 0.000000 4 O 4.548283 4.266693 6.301354 0.000000 5 N 4.998467 3.461919 6.049899 2.945470 0.000000 6 N 2.562217 5.331422 8.686187 3.058298 4.816350 7 N 5.872032 4.590985 6.345198 2.789028 1.350760 8 N 7.093731 4.634127 5.844819 4.735379 2.188262 9 N 9.345861 12.811856 15.675106 9.418026 11.079991 10 C 3.816631 2.888566 5.669377 1.408760 2.451642 11 C 2.840607 3.108974 6.372090 2.395437 3.814016 12 C 3.594127 2.914253 6.359794 2.408575 1.444590 13 C 4.997298 2.372309 4.137749 2.423399 2.826763 14 C 3.952589 4.118274 6.392449 2.827088 4.996776 15 C 1.749532 4.155637 7.833055 2.984219 4.292171 16 C 5.233075 1.353911 3.594704 3.737530 3.327819 17 C 6.231869 3.618591 3.615722 2.750940 3.592747 18 C 2.537024 6.252455 9.942805 4.299242 5.633448 19 C 6.551980 2.338735 2.347704 4.868858 4.352679 20 C 7.392097 4.115459 2.358337 4.139801 4.560958 21 C 5.882444 3.506168 5.730162 4.167765 1.341000 22 C 1.712832 6.010622 10.141150 5.041914 5.807192 23 C 7.503367 3.595658 1.342408 4.996677 4.855742 24 C 3.976172 7.620226 11.077058 5.078852 6.596244 25 C 7.017656 5.117376 6.190395 3.987834 2.087327 26 C 4.703867 8.723215 12.392559 6.453551 7.747008 27 C 4.966417 8.022399 10.982306 4.778939 6.653132 28 C 6.078150 9.990956 13.479776 7.368538 8.766295 29 C 6.285278 9.382875 12.189493 5.949593 7.812532 30 C 6.760077 10.290061 13.390219 7.154826 8.797933 31 C 8.184799 11.676181 14.636871 8.378651 10.037154 32 H 2.797877 2.365399 6.089192 3.310713 4.052716 33 H 3.245521 3.882597 7.411113 2.564033 2.075264 34 H 3.289419 2.291298 6.382853 3.356655 2.058567 35 H 4.399452 4.964941 6.935462 2.530308 5.179554 36 H 4.822715 3.928826 5.458547 3.121421 5.120516 37 H 3.893330 4.640605 7.088678 3.853019 5.911033 38 H 5.147085 4.565508 6.342476 0.976595 2.466826 39 H 6.425512 4.495052 4.501787 2.330991 3.837710 40 H 6.969963 2.577562 2.611239 5.841562 5.041270 41 H 8.344876 5.199833 2.600707 4.762031 5.373820 42 H 5.777283 3.081195 5.748510 4.832558 2.128772 43 H 2.449855 6.821170 11.103441 6.075328 6.610089 44 H 7.960195 6.118360 6.626768 4.580396 3.128487 45 H 4.436770 8.711479 12.649667 6.960342 8.005834 46 H 4.891804 7.387184 10.044645 3.840789 5.973088 47 H 6.782422 10.858978 14.482651 8.412542 9.685793 48 H 7.109024 9.850317 12.290241 6.105139 8.108784 6 7 8 9 10 6 N 0.000000 7 N 5.114752 0.000000 8 N 6.981137 2.255550 0.000000 9 N 7.602544 10.697947 12.812505 0.000000 10 C 3.189231 2.945437 4.382374 10.302891 0.000000 11 C 2.483235 4.439526 5.824696 10.024007 1.556600 12 C 3.565971 2.419233 3.596633 10.373556 1.549755 13 C 4.630198 3.311430 4.124227 11.729632 1.531766 14 C 3.005414 5.364838 6.864562 10.069201 2.546545 15 C 1.297261 4.891728 6.462320 8.861108 2.528830 16 C 5.499856 4.149248 4.291585 12.854617 2.570341 17 C 5.439782 3.596100 4.421606 12.082570 2.544649 18 C 1.375696 5.980081 7.788965 6.859335 4.380598 19 C 6.831077 5.039825 4.739190 14.143002 3.860826 20 C 6.782147 4.582832 4.856845 13.432424 3.839755 21 C 6.060286 2.199273 1.323771 12.347857 3.506553 22 C 2.314740 6.420441 7.939703 7.768610 4.752377 23 C 7.360003 5.196765 4.986020 14.381948 4.326986 24 C 2.448623 6.704176 8.671421 5.391845 5.481746 25 C 6.428393 1.323590 1.353523 11.821649 4.039069 26 C 3.734316 7.906196 9.793722 4.832201 6.779494 27 C 2.827179 6.485886 8.620964 4.832956 5.524938 28 C 4.869607 8.765987 10.735537 3.509668 7.873489 29 C 4.211279 7.504430 9.673274 3.510286 6.818115 30 C 5.062929 8.589031 10.683105 2.592161 7.893031 31 C 6.457495 9.722566 11.833991 1.163439 9.209011 32 H 3.327887 4.925872 5.931870 10.929573 2.141574 33 H 2.991978 2.716616 4.209610 9.404195 2.164986 34 H 4.014436 3.298652 3.917737 11.034683 2.202757 35 H 2.763170 5.291238 7.050390 9.266944 2.818160 36 H 4.039216 5.459414 6.747014 11.020195 2.762705 37 H 3.253482 6.374642 7.829439 10.140230 3.497011 38 H 3.750072 1.947448 4.035890 9.606741 1.929630 39 H 5.197442 3.502586 4.758140 11.355419 2.708078 40 H 7.575615 5.863511 5.266062 15.001419 4.724501 41 H 7.518110 5.173994 5.462935 13.819962 4.711354 42 H 6.396648 3.227023 2.153791 12.959722 3.906867 43 H 3.358514 7.255299 8.678972 7.738831 5.765580 44 H 7.141064 2.102556 2.149391 12.009685 4.873312 45 H 4.093371 8.330002 10.069025 5.636244 7.081171 46 H 2.450918 5.715977 7.904582 5.654333 4.731326 47 H 5.836607 9.728546 11.639746 3.490211 8.859625 48 H 4.845197 7.630592 9.849060 3.491304 7.141890 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905156 3.062315 0.000000 15 C 1.502696 2.889800 3.853977 2.489108 0.000000 16 C 3.164179 3.069818 1.395275 3.832779 4.486057 17 C 3.558510 3.637074 1.395867 3.608772 4.889139 18 C 3.664892 4.397955 5.859586 4.277756 2.217141 19 C 4.446074 4.371015 2.449781 4.856016 5.828053 20 C 4.738368 4.793913 2.440157 4.673251 6.150190 21 C 4.802545 2.524009 3.400698 5.990958 5.398401 22 C 3.912930 4.500117 6.152882 4.781125 2.437303 23 C 5.073411 5.064086 2.795353 5.185067 6.520750 24 C 4.923812 5.519442 6.980304 5.317876 3.577711 25 C 5.569957 3.465220 4.005450 6.469274 6.135488 26 C 6.153496 6.673633 8.286413 6.582383 4.722054 27 C 5.198816 5.751187 6.967351 5.365578 4.114584 28 C 7.343380 7.798821 9.380073 7.654927 5.969985 29 C 6.560341 7.022667 8.232444 6.632156 5.500133 30 C 7.521016 7.953774 9.359361 7.679395 6.297927 31 C 8.894235 9.275990 10.652972 8.982634 7.708257 32 H 1.094894 2.808143 2.636654 2.155387 2.114279 33 H 2.845306 1.092505 3.455433 4.186010 2.616688 34 H 2.744479 1.088819 2.862364 4.219221 3.071775 35 H 2.163355 4.184996 3.524511 1.090966 2.738392 36 H 2.169402 4.235825 2.688526 1.093203 3.441997 37 H 2.165237 4.704584 4.008803 1.093099 2.733621 38 H 3.225027 2.417456 2.704233 3.783988 3.728867 39 H 3.741977 3.882906 2.130751 3.608291 4.905206 40 H 5.162997 5.049816 3.426933 5.642434 6.478657 41 H 5.621021 5.706919 3.426500 5.376483 7.005237 42 H 4.967182 2.862592 3.709309 6.237202 5.564189 43 H 4.949803 5.360713 7.151607 5.830789 3.498331 44 H 6.419587 4.447959 4.797638 7.182973 6.978835 45 H 6.339529 6.863097 8.568946 6.882277 4.849298 46 H 4.544123 5.134418 6.106374 4.615718 3.706867 47 H 8.285146 8.712004 10.372743 8.626882 6.868392 48 H 7.025421 7.448908 8.471537 6.967887 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618280 6.750645 0.000000 19 C 1.385772 2.786039 7.981419 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434317 4.093357 6.834408 4.143010 4.712886 22 C 6.645991 7.241991 1.373327 8.008484 8.522096 23 C 2.370446 2.387765 8.612380 1.388747 1.387864 24 C 7.878092 7.708326 1.467772 9.229846 9.084227 25 C 4.597837 4.084576 7.276685 5.193709 4.732270 26 C 9.104211 9.075399 2.508306 10.471103 10.448208 27 C 8.049178 7.458133 2.478190 9.346893 8.833308 28 C 10.289907 10.055451 3.777538 11.646709 11.438472 29 C 9.365112 8.616582 3.758183 10.642647 9.977546 30 C 10.410223 9.853860 4.267214 11.728137 11.228863 31 C 11.749644 11.062633 5.695909 13.050696 12.424805 32 H 2.755071 3.852735 4.315585 3.987787 4.825609 33 H 4.123169 4.469145 3.606027 5.447040 5.719304 34 H 2.910279 4.163723 4.704219 4.191136 5.159053 35 H 4.555778 3.809468 4.073704 5.577780 4.969625 36 H 3.369491 2.982253 5.339670 4.155682 3.834378 37 H 4.557634 4.613486 4.324926 5.525966 5.569877 38 H 3.982484 2.869284 4.856455 5.030291 4.181506 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649255 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341535 4.592693 7.102514 3.975467 5.091769 43 H 7.564460 8.277870 2.219427 8.918619 9.546616 44 H 5.478690 4.609683 7.993439 5.953668 5.143699 45 H 9.244141 9.483563 2.740952 10.616243 10.832787 46 H 7.269395 6.484536 2.665090 8.521107 7.848075 47 H 11.231828 11.093012 4.655647 12.598357 12.475331 48 H 9.691931 8.685573 4.627891 10.911061 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849495 0.000000 23 C 4.711836 8.832855 0.000000 24 C 7.852151 2.536644 9.743748 0.000000 25 C 2.089294 7.648484 5.229326 7.995051 0.000000 26 C 8.949769 3.030957 11.057625 1.403473 9.165829 27 C 7.971325 3.767822 9.667400 1.403505 7.758883 28 C 9.994953 4.412488 12.146397 2.425018 9.998897 29 C 9.125929 4.951055 10.889770 2.425726 8.721684 30 C 10.077282 5.213105 12.073610 2.799685 9.799655 31 C 11.311707 6.618126 13.332953 4.228406 10.884291 32 H 4.796551 4.234263 4.853913 5.688911 5.923793 33 H 3.248406 3.773313 6.102194 4.621261 3.889510 34 H 2.646330 4.489589 5.142844 5.970698 4.132385 35 H 6.303341 4.869988 5.723107 4.862314 6.451338 36 H 5.961977 5.803351 4.325369 6.374612 6.414454 37 H 6.875579 4.698625 5.949621 5.372072 7.496536 38 H 3.672597 5.579592 5.078000 5.532297 3.131673 39 H 4.559239 7.205425 3.375397 7.308483 4.110704 40 H 4.631329 8.527533 2.163943 9.962745 5.926243 41 H 5.524794 9.388723 2.146486 9.745492 5.210350 42 H 1.080774 6.916220 4.802509 8.238568 3.149204 43 H 7.579730 1.081174 9.805461 2.945985 8.442069 44 H 3.134549 8.478627 5.777616 8.575082 1.081183 45 H 9.131448 2.740015 11.321413 2.164348 9.572136 46 H 7.311541 4.027716 8.745535 2.147847 6.989645 47 H 10.879082 5.078147 13.147018 3.409883 10.942470 48 H 9.426400 5.892525 11.024527 3.410878 8.792600 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810796 6.133184 8.076620 7.511540 8.385877 33 H 5.724375 4.895922 6.816110 6.134475 6.995041 34 H 7.015019 6.414440 8.233571 7.726730 8.550219 35 H 6.185116 4.659438 7.122890 5.839918 6.977653 36 H 7.660145 6.339135 8.714177 7.572932 8.678983 37 H 6.511181 5.576207 7.607995 6.820539 7.745788 38 H 6.871689 5.155590 7.717113 6.230570 7.441072 39 H 8.702785 6.878860 9.573664 7.943396 9.239122 40 H 11.147483 10.186866 12.372482 11.510635 12.542059 41 H 11.132482 9.362708 12.047105 10.425155 11.728355 42 H 9.271456 8.518601 10.398796 9.731333 10.610510 43 H 2.928853 4.310672 4.260673 5.311940 5.293272 44 H 9.748495 8.188494 10.473215 9.032604 10.147865 45 H 1.085346 3.406745 2.133779 3.877944 3.390501 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309313 3.303985 0.000000 34 H 9.912787 2.579372 1.778662 0.000000 35 H 8.217124 3.061716 4.284144 4.725224 0.000000 36 H 9.953931 2.502142 4.741701 4.522138 1.775778 37 H 9.051980 2.484729 4.904950 4.855752 1.774355 38 H 8.605588 4.033140 2.563491 3.473501 3.483807 39 H 10.378833 4.304970 4.507524 4.623125 3.487072 40 H 13.891588 4.520961 6.126240 4.664258 6.458992 41 H 12.858586 5.803235 6.570951 6.162878 5.525979 42 H 11.892889 4.724586 3.642830 2.544932 6.709846 43 H 6.627476 5.173073 4.589453 5.255192 5.932658 44 H 11.138006 6.857029 4.779224 5.183976 7.047208 45 H 4.583340 6.843548 5.939840 7.040140 6.644413 46 H 4.598432 5.560628 4.395033 5.900909 3.816763 47 H 2.673128 8.957985 7.712797 9.080655 8.138795 48 H 2.673347 8.040061 6.619275 8.252052 6.065554 36 37 38 39 40 36 H 0.000000 37 H 1.774522 0.000000 38 H 3.980330 4.820128 0.000000 39 H 3.124379 4.665267 2.398590 0.000000 40 H 4.970010 6.186922 6.007060 4.954111 0.000000 41 H 4.499869 6.269561 4.735210 2.501857 4.302801 42 H 6.195911 7.014795 4.497618 5.228015 4.226834 43 H 6.849546 5.675898 6.556666 8.260316 9.372226 44 H 7.090360 8.242535 3.650662 4.468136 6.717302 45 H 7.969064 6.712063 7.408459 9.222395 11.205148 46 H 5.512170 4.977041 4.232303 5.850542 9.411791 47 H 9.699175 8.516389 8.753553 10.636392 13.287839 48 H 7.820483 7.240758 6.313575 7.907064 11.835603 41 42 43 44 45 41 H 0.000000 42 H 5.993221 0.000000 43 H 10.431615 7.580616 0.000000 44 H 5.416054 4.166239 9.274757 0.000000 45 H 11.589201 9.332448 2.283428 10.237143 0.000000 46 H 8.332980 7.921636 4.776213 7.390804 4.298440 47 H 13.104488 11.238319 4.718206 11.425909 2.460107 48 H 10.350580 10.121205 6.331638 8.982906 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485556 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865679 0.0628657 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6251855125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709064773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3185 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2764 1939. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001096 -0.000001490 -0.000001078 2 9 0.000000728 -0.000001038 0.000000861 3 9 -0.000000867 0.000000888 0.000002216 4 8 -0.000000260 0.000000862 0.000000406 5 7 0.000000147 -0.000000243 0.000001989 6 7 -0.000000060 -0.000000172 -0.000001071 7 7 -0.000000135 0.000000139 0.000002351 8 7 0.000000082 -0.000000371 0.000003478 9 7 -0.000000827 0.000000902 -0.000002867 10 6 -0.000000481 0.000000066 0.000000759 11 6 0.000000247 -0.000000212 -0.000000701 12 6 0.000000539 -0.000000823 0.000000924 13 6 -0.000000233 0.000000297 0.000001032 14 6 -0.000000441 0.000000629 -0.000001051 15 6 0.000000493 -0.000000576 -0.000001291 16 6 0.000000438 -0.000000230 0.000001193 17 6 -0.000000680 0.000001069 0.000001288 18 6 0.000000700 -0.000000650 -0.000001489 19 6 -0.000000320 -0.000000082 0.000001320 20 6 -0.000000976 0.000001268 0.000001689 21 6 0.000000857 -0.000000952 0.000002932 22 6 0.000000896 -0.000001548 -0.000001832 23 6 0.000000011 0.000000722 0.000002203 24 6 0.000000061 -0.000000363 -0.000001979 25 6 0.000000206 0.000000184 0.000003328 26 6 0.000000483 -0.000000746 -0.000002537 27 6 -0.000000327 0.000000402 -0.000001472 28 6 0.000000175 -0.000000446 -0.000002777 29 6 -0.000000534 0.000000762 -0.000001912 30 6 -0.000000311 0.000000312 -0.000002368 31 6 -0.000000245 0.000000780 -0.000002831 32 1 0.000000388 -0.000000664 -0.000000469 33 1 0.000000481 -0.000000668 0.000000759 34 1 0.000000812 -0.000001189 0.000000992 35 1 -0.000000688 0.000000955 -0.000001184 36 1 -0.000000551 0.000000751 -0.000000850 37 1 -0.000000212 0.000000302 -0.000001940 38 1 -0.000000421 0.000000765 0.000001172 39 1 -0.000001060 0.000001489 0.000001149 40 1 0.000000462 -0.000000518 0.000001775 41 1 -0.000001258 0.000001900 0.000001990 42 1 0.000000855 -0.000001291 0.000002795 43 1 0.000001318 -0.000001928 -0.000001972 44 1 -0.000000505 0.000000726 0.000003802 45 1 0.000000943 -0.000001395 -0.000002619 46 1 -0.000000545 0.000000817 -0.000001310 47 1 0.000000511 -0.000000808 -0.000003081 48 1 -0.000000993 0.000001413 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 RMS 0.000001294 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 0.000000063 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 1.82D-12 DEPred=-2.04D-11 R=-8.94D-02 Trust test=-8.94D-02 RLast= 4.72D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00149 0.00292 0.00373 0.00389 0.00603 Eigenvalues --- 0.00770 0.01019 0.01235 0.01403 0.01517 Eigenvalues --- 0.01815 0.01864 0.01886 0.02047 0.02060 Eigenvalues --- 0.02121 0.02129 0.02131 0.02163 0.02169 Eigenvalues --- 0.02175 0.02180 0.02197 0.02202 0.02204 Eigenvalues --- 0.02223 0.02239 0.02244 0.02253 0.02265 Eigenvalues --- 0.02429 0.02475 0.02510 0.02778 0.04043 Eigenvalues --- 0.04847 0.05114 0.05209 0.05605 0.05635 Eigenvalues --- 0.05686 0.05757 0.06042 0.06658 0.06777 Eigenvalues --- 0.07896 0.08058 0.08456 0.09212 0.12641 Eigenvalues --- 0.14930 0.15307 0.15903 0.15966 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16016 Eigenvalues --- 0.16044 0.16102 0.16225 0.16444 0.17032 Eigenvalues --- 0.17374 0.19404 0.20442 0.21917 0.22178 Eigenvalues --- 0.22649 0.22774 0.23422 0.23926 0.24151 Eigenvalues --- 0.24486 0.24662 0.24845 0.24997 0.25055 Eigenvalues --- 0.25243 0.25261 0.25860 0.26452 0.27658 Eigenvalues --- 0.27954 0.28741 0.29650 0.31189 0.31993 Eigenvalues --- 0.32771 0.33533 0.34209 0.34452 0.34452 Eigenvalues --- 0.34580 0.34617 0.34848 0.35182 0.35341 Eigenvalues --- 0.35352 0.35411 0.35469 0.35512 0.35550 Eigenvalues --- 0.35559 0.35892 0.35942 0.36034 0.36277 Eigenvalues --- 0.36851 0.41216 0.41557 0.42301 0.42732 Eigenvalues --- 0.43135 0.44597 0.44842 0.45141 0.45913 Eigenvalues --- 0.46524 0.46783 0.47301 0.47468 0.47872 Eigenvalues --- 0.48450 0.49100 0.49429 0.49873 0.52066 Eigenvalues --- 0.52630 0.53761 0.55150 0.56472 0.60846 Eigenvalues --- 0.65098 0.65796 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.57367926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49402753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 -0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.707944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759355 -1.638999 2.626426 2 9 0 -3.561648 -1.007039 1.755028 3 9 0 -6.954969 -0.903881 -1.475101 4 8 0 -0.769901 0.271061 -1.207618 5 7 0 -2.133213 1.985799 0.761350 6 7 0 1.554911 -1.070618 0.258096 7 7 0 -1.851440 2.695573 -0.352822 8 7 0 -3.721101 3.485814 0.630738 9 7 0 8.609272 0.937884 -1.742052 10 6 0 -1.496749 -0.217850 -0.104322 11 6 0 -0.874034 -1.585071 0.303027 12 6 0 -1.376474 0.793105 1.064114 13 6 0 -2.971581 -0.418592 -0.466097 14 6 0 -0.802571 -2.538095 -0.891383 15 6 0 0.487889 -1.409703 0.913361 16 6 0 -3.934056 -0.797482 0.470320 17 6 0 -3.418297 -0.213268 -1.772517 18 6 0 2.654009 -0.966720 1.078906 19 6 0 -5.274722 -0.967020 0.163344 20 6 0 -4.753372 -0.372535 -2.132671 21 6 0 -3.254775 2.458970 1.323922 22 6 0 2.409500 -1.238003 2.402783 23 6 0 -5.661458 -0.746980 -1.152192 24 6 0 3.940789 -0.572510 0.493114 25 6 0 -2.832355 3.583624 -0.385425 26 6 0 5.137845 -0.647792 1.221897 27 6 0 3.979202 -0.104925 -0.829654 28 6 0 6.340124 -0.258927 0.653022 29 6 0 5.176222 0.285111 -1.410130 30 6 0 6.364362 0.211216 -0.668910 31 6 0 7.601658 0.611567 -1.260574 32 1 0 -1.533393 -2.010647 1.066522 33 1 0 -0.325140 1.061984 1.190482 34 1 0 -1.757282 0.384008 1.998540 35 1 0 -0.132288 -2.136770 -1.652873 36 1 0 -1.793758 -2.675057 -1.331703 37 1 0 -0.426243 -3.513797 -0.573188 38 1 0 -0.982263 1.221364 -1.282219 39 1 0 -2.686463 0.073362 -2.519580 40 1 0 -5.988974 -1.257775 0.924938 41 1 0 -5.090596 -0.211206 -3.150808 42 1 0 -3.680001 2.036106 2.223055 43 1 0 3.092596 -1.213897 3.240479 44 1 0 -2.898003 4.326871 -1.167876 45 1 0 5.136316 -1.024465 2.239783 46 1 0 3.052989 -0.050256 -1.391643 47 1 0 7.262517 -0.321431 1.221384 48 1 0 5.199160 0.648711 -2.432499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453064 0.000000 3 F 8.767765 4.686043 0.000000 4 O 4.548280 4.266692 6.301357 0.000000 5 N 4.998462 3.461922 6.049900 2.945468 0.000000 6 N 2.562217 5.331419 8.686186 3.058296 4.816348 7 N 5.872026 4.590989 6.345202 2.789025 1.350760 8 N 7.093727 4.634132 5.844817 4.735374 2.188262 9 N 9.345861 12.811853 15.675106 9.418023 11.079987 10 C 3.816629 2.888565 5.669377 1.408760 2.451641 11 C 2.840607 3.108971 6.372090 2.395437 3.814015 12 C 3.594122 2.914253 6.359794 2.408574 1.444590 13 C 4.997297 2.372308 4.137749 2.423400 2.826762 14 C 3.952590 4.118269 6.392448 2.827089 4.996775 15 C 1.749533 4.155634 7.833054 2.984217 4.292169 16 C 5.233072 1.353911 3.594705 3.737531 3.327820 17 C 6.231869 3.618590 3.615723 2.750943 3.592745 18 C 2.537025 6.252453 9.942804 4.299239 5.633445 19 C 6.551978 2.338735 2.347705 4.868860 4.352681 20 C 7.392097 4.115459 2.358337 4.139805 4.560957 21 C 5.882441 3.506172 5.730160 4.167762 1.340999 22 C 1.712832 6.010619 10.141149 5.041910 5.807189 23 C 7.503365 3.595658 1.342408 4.996679 4.855742 24 C 3.976172 7.620223 11.077058 5.078848 6.596241 25 C 7.017650 5.117382 6.190400 3.987830 2.087327 26 C 4.703867 8.723214 12.392559 6.453549 7.747011 27 C 4.966416 8.022394 10.982305 4.778933 6.653122 28 C 6.078150 9.990955 13.479776 7.368536 8.766297 29 C 6.285277 9.382871 12.189492 5.949588 7.812523 30 C 6.760077 10.290058 13.390218 7.154823 8.797929 31 C 8.184799 11.676178 14.636871 8.378648 10.037151 32 H 2.797877 2.365394 6.089192 3.310714 4.052715 33 H 3.245516 3.882597 7.411113 2.564032 2.075264 34 H 3.289416 2.291299 6.382851 3.356654 2.058567 35 H 4.399455 4.964936 6.935459 2.530306 5.179550 36 H 4.822716 3.928820 5.458546 3.121425 5.120516 37 H 3.893333 4.640602 7.088679 3.853019 5.911032 38 H 5.147078 4.565509 6.342483 0.976595 2.466824 39 H 6.425513 4.495052 4.501787 2.330995 3.837707 40 H 6.969959 2.577562 2.611240 5.841563 5.041273 41 H 8.344876 5.199833 2.600707 4.762035 5.373818 42 H 5.777282 3.081199 5.748504 4.832555 2.128772 43 H 2.449855 6.821167 11.103439 6.075323 6.610085 44 H 7.960189 6.118365 6.626774 4.580392 3.128487 45 H 4.436771 8.711479 12.649667 6.960342 8.005842 46 H 4.891804 7.387178 10.044643 3.840781 5.973072 47 H 6.782423 10.858978 14.482651 8.412541 9.685799 48 H 7.109023 9.850312 12.290240 6.105132 8.108771 6 7 8 9 10 6 N 0.000000 7 N 5.114747 0.000000 8 N 6.981134 2.255550 0.000000 9 N 7.602544 10.697940 12.812500 0.000000 10 C 3.189231 2.945436 4.382371 10.302890 0.000000 11 C 2.483235 4.439524 5.824694 10.024008 1.556600 12 C 3.565971 2.419232 3.596633 10.373555 1.549755 13 C 4.630197 3.311430 4.124223 11.729631 1.531766 14 C 3.005414 5.364836 6.864558 10.069203 2.546545 15 C 1.297261 4.891724 6.462318 8.861108 2.528830 16 C 5.499854 4.149251 4.291586 12.854616 2.570340 17 C 5.439783 3.596099 4.421598 12.082570 2.544650 18 C 1.375696 5.980076 7.788963 6.859335 4.380597 19 C 6.831076 5.039829 4.739191 14.143001 3.860826 20 C 6.782148 4.582834 4.856838 13.432425 3.839755 21 C 6.060285 2.199273 1.323771 12.347854 3.506551 22 C 2.314740 6.420435 7.939701 7.768610 4.752375 23 C 7.360002 5.196768 4.986017 14.381948 4.326986 24 C 2.448623 6.704169 8.671418 5.391845 5.481746 25 C 6.428389 1.323590 1.353523 11.821641 4.039067 26 C 3.734315 7.906196 9.793727 4.832201 6.779495 27 C 2.827180 6.485872 8.620952 4.832956 5.524935 28 C 4.869606 8.765986 10.735540 3.509668 7.873490 29 C 4.211279 7.504416 9.673262 3.510286 6.818113 30 C 5.062929 8.589024 10.683100 2.592161 7.893030 31 C 6.457495 9.722559 11.833986 1.163439 9.209010 32 H 3.327887 4.925871 5.931868 10.929573 2.141574 33 H 2.991977 2.716615 4.209610 9.404194 2.164986 34 H 4.014437 3.298652 3.917737 11.034683 2.202757 35 H 2.763173 5.291233 7.050383 9.266947 2.818158 36 H 4.039217 5.459415 6.747011 11.020198 2.762707 37 H 3.253480 6.374639 7.829437 10.140229 3.497011 38 H 3.750067 1.947444 4.035886 9.606734 1.929630 39 H 5.197444 3.502583 4.758131 11.355420 2.708079 40 H 7.575613 5.863516 5.266065 15.001417 4.724500 41 H 7.518111 5.173995 5.462926 13.819963 4.711354 42 H 6.396648 3.227023 2.153791 12.959722 3.906864 43 H 3.358514 7.255292 8.678969 7.738830 5.765579 44 H 7.141059 2.102556 2.149391 12.009675 4.873310 45 H 4.093369 8.330007 10.069035 5.636244 7.081173 46 H 2.450921 5.715956 7.904562 5.654333 4.731321 47 H 5.836606 9.728548 11.639753 3.490211 8.859627 48 H 4.845197 7.630573 9.849042 3.491304 7.141886 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062315 0.000000 15 C 1.502696 2.889799 3.853977 2.489108 0.000000 16 C 3.164177 3.069818 1.395275 3.832776 4.486056 17 C 3.558512 3.637074 1.395867 3.608773 4.889140 18 C 3.664892 4.397954 5.859586 4.277757 2.217141 19 C 4.446072 4.371015 2.449781 4.856014 5.828051 20 C 4.738369 4.793912 2.440157 4.673251 6.150191 21 C 4.802544 2.524009 3.400695 5.990956 5.398400 22 C 3.912930 4.500115 6.152881 4.781126 2.437303 23 C 5.073410 5.064086 2.795353 5.185065 6.520750 24 C 4.923812 5.519441 6.980303 5.317877 3.577711 25 C 5.569955 3.465219 4.005449 6.469271 6.135485 26 C 6.153495 6.673637 8.286413 6.582381 4.722053 27 C 5.198817 5.751180 6.967349 5.365583 4.114585 28 C 7.343379 7.798823 9.380073 7.654925 5.969984 29 C 6.560342 7.022661 8.232442 6.632161 5.500134 30 C 7.521016 7.953773 9.359360 7.679396 6.297927 31 C 8.894235 9.275989 10.652972 8.982635 7.708257 32 H 1.094894 2.808142 2.636655 2.155388 2.114279 33 H 2.845305 1.092505 3.455433 4.186010 2.616686 34 H 2.744479 1.088819 2.862364 4.219220 3.071776 35 H 2.163354 4.184995 3.524508 1.090966 2.738394 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165237 4.704583 4.008804 1.093099 2.733620 38 H 3.225026 2.417454 2.704237 3.783989 3.728864 39 H 3.741979 3.882906 2.130751 3.608294 4.905208 40 H 5.162994 5.049816 3.426933 5.642431 6.478655 41 H 5.621022 5.706918 3.426500 5.376484 7.005238 42 H 4.967181 2.862592 3.709305 6.237199 5.564190 43 H 4.949803 5.360710 7.151606 5.830790 3.498331 44 H 6.419585 4.447958 4.797638 7.182970 6.978832 45 H 6.339527 6.863103 8.568948 6.882271 4.849296 46 H 4.544125 5.134408 6.106370 4.615728 3.706868 47 H 8.285145 8.712009 10.372744 8.626878 6.868391 48 H 7.025423 7.448900 8.471533 6.967893 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618279 6.750645 0.000000 19 C 1.385772 2.786039 7.981418 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434318 4.093352 6.834407 4.143011 4.712881 22 C 6.645989 7.241991 1.373327 8.008482 8.522096 23 C 2.370446 2.387765 8.612379 1.388746 1.387864 24 C 7.878090 7.708326 1.467772 9.229844 9.084227 25 C 4.597840 4.084574 7.276681 5.193715 4.732270 26 C 9.104211 9.075400 2.508306 10.471103 10.448209 27 C 8.049175 7.458131 2.478190 9.346891 8.833308 28 C 10.289907 10.055451 3.777537 11.646709 11.438472 29 C 9.365109 8.616581 3.758183 10.642645 9.977546 30 C 10.410222 9.853860 4.267214 11.728136 11.228863 31 C 11.749643 11.062633 5.695909 13.050695 12.424805 32 H 2.755069 3.852736 4.315585 3.987785 4.825610 33 H 4.123169 4.469145 3.606025 5.447040 5.719304 34 H 2.910278 4.163722 4.704219 4.191135 5.159052 35 H 4.555774 3.809466 4.073707 5.577776 4.969622 36 H 3.369488 2.982256 5.339671 4.155679 3.834380 37 H 4.557634 4.613488 4.324925 5.525966 5.569880 38 H 3.982488 2.869290 4.856449 5.030297 4.181513 39 H 3.354752 1.084362 6.523152 3.870344 2.149567 40 H 2.154353 3.869837 8.649253 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341533 4.592687 7.102516 3.975464 5.091761 43 H 7.564457 8.277869 2.219426 8.918617 9.546615 44 H 5.478694 4.609681 7.993434 5.953674 5.143700 45 H 9.244142 9.483565 2.740952 10.616243 10.832788 46 H 7.269391 6.484534 2.665090 8.521104 7.848074 47 H 11.231828 11.093013 4.655647 12.598358 12.475332 48 H 9.691927 8.685571 4.627891 10.911058 10.009282 21 22 23 24 25 21 C 0.000000 22 C 6.849494 0.000000 23 C 4.711833 8.832854 0.000000 24 C 7.852149 2.536643 9.743747 0.000000 25 C 2.089294 7.648479 5.229329 7.995045 0.000000 26 C 8.949774 3.030958 11.057625 1.403472 9.165830 27 C 7.971315 3.767821 9.667398 1.403505 7.758868 28 C 9.994956 4.412489 12.146397 2.425018 9.998896 29 C 9.125920 4.951054 10.889768 2.425726 8.721669 30 C 10.077280 5.213105 12.073609 2.799685 9.799647 31 C 11.311704 6.618126 13.332953 4.228407 10.884283 32 H 4.796550 4.234263 4.853912 5.688910 5.923793 33 H 3.248406 3.773310 6.102193 4.621259 3.889509 34 H 2.646330 4.489588 5.142843 5.970699 4.132386 35 H 6.303337 4.869991 5.723104 4.862317 6.451332 36 H 5.961975 5.803351 4.325368 6.374613 6.414454 37 H 6.875578 4.698625 5.949622 5.372070 7.496533 38 H 3.672594 5.579586 5.078006 5.532290 3.131669 39 H 4.559233 7.205426 3.375397 7.308484 4.110698 40 H 4.631331 8.527531 2.163943 9.962743 5.926250 41 H 5.524788 9.388724 2.146486 9.745493 5.210349 42 H 1.080774 6.916221 4.802502 8.238569 3.149204 43 H 7.579727 1.081174 9.805459 2.945984 8.442063 44 H 3.134549 8.478621 5.777620 8.575074 1.081183 45 H 9.131458 2.740017 11.321414 2.164348 9.572142 46 H 7.311525 4.027715 8.745533 2.147847 6.989623 47 H 10.879089 5.078148 13.147018 3.409883 10.942474 48 H 9.426386 5.892524 11.024525 3.410878 8.792579 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717395 3.717693 2.451749 2.451872 1.428722 32 H 6.810795 6.133185 8.076619 7.511541 8.385877 33 H 5.724379 4.895915 6.816113 6.134468 6.995039 34 H 7.015023 6.414435 8.233575 7.726726 8.550219 35 H 6.185116 4.659446 7.122890 5.839924 6.977656 36 H 7.660143 6.339140 8.714175 7.572937 8.678985 37 H 6.511174 5.576211 7.607989 6.820542 7.745786 38 H 6.871685 5.155579 7.717108 6.230560 7.441064 39 H 8.702787 6.878860 9.573666 7.943395 9.239123 40 H 11.147482 10.186863 12.372481 11.510632 12.542057 41 H 11.132482 9.362708 12.047106 10.425155 11.728355 42 H 9.271463 8.518594 10.398802 9.731327 10.610510 43 H 2.928855 4.310669 4.260674 5.311938 5.293272 44 H 9.748494 8.188477 10.473213 9.032587 10.147856 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309312 3.303983 0.000000 34 H 9.912788 2.579372 1.778662 0.000000 35 H 8.217127 3.061716 4.284143 4.725224 0.000000 36 H 9.953934 2.502141 4.741702 4.522138 1.775778 37 H 9.051979 2.484731 4.904949 4.855753 1.774355 38 H 8.605581 4.033140 2.563487 3.473499 3.483806 39 H 10.378833 4.304973 4.507525 4.623125 3.487072 40 H 13.891586 4.520958 6.126240 4.664257 6.458986 41 H 12.858587 5.803237 6.570951 6.162877 5.525977 42 H 11.892889 4.724586 3.642831 2.544933 6.709842 43 H 6.627476 5.173073 4.589449 5.255191 5.932661 44 H 11.137996 6.857028 4.779223 5.183976 7.047202 45 H 4.583340 6.843546 5.939848 7.040148 6.644410 46 H 4.598432 5.560630 4.395020 5.900901 3.816775 47 H 2.673128 8.957984 7.712803 9.080660 8.138793 48 H 2.673348 8.040062 6.619265 8.252045 6.065563 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980336 4.820128 0.000000 39 H 3.124385 4.665270 2.398597 0.000000 40 H 4.970005 6.186921 6.007065 4.954111 0.000000 41 H 4.499872 6.269564 4.735217 2.501857 4.302801 42 H 6.195908 7.014794 4.497615 5.228008 4.226833 43 H 6.849547 5.675899 6.556658 8.260317 9.372223 44 H 7.090360 8.242532 3.650659 4.468131 6.717310 45 H 7.969059 6.712052 7.408458 9.222398 11.205147 46 H 5.512180 4.977052 4.232286 5.850541 9.411787 47 H 9.699172 8.516380 8.753550 10.636394 13.287838 48 H 7.820491 7.240764 6.313562 7.907063 11.835599 41 42 43 44 45 41 H 0.000000 42 H 5.993212 0.000000 43 H 10.431615 7.580616 0.000000 44 H 5.416053 4.166239 9.274750 0.000000 45 H 11.589202 9.332461 2.283433 10.237149 0.000000 46 H 8.332980 7.921623 4.776210 7.390779 4.298440 47 H 13.104489 11.238329 4.718208 11.425912 2.460107 48 H 10.350580 10.121193 6.331635 8.982882 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865680 0.0628658 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6255713914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5712923258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2244 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3100 1659. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001148 -0.000001714 -0.000001239 2 9 0.000000652 -0.000001000 0.000000870 3 9 -0.000000743 0.000000900 0.000002269 4 8 -0.000000614 0.000000613 0.000000401 5 7 0.000000418 -0.000000191 0.000001769 6 7 0.000000126 -0.000000319 -0.000001205 7 7 -0.000000185 0.000000285 0.000002822 8 7 0.000000194 0.000000142 0.000003659 9 7 -0.000000754 0.000000939 -0.000002907 10 6 -0.000000164 0.000000051 0.000000784 11 6 0.000000160 -0.000000206 -0.000000660 12 6 0.000000435 -0.000000563 0.000001018 13 6 -0.000000090 0.000000288 0.000000809 14 6 -0.000000402 0.000000505 -0.000001131 15 6 0.000000240 -0.000000400 -0.000001029 16 6 0.000000330 -0.000000288 0.000001199 17 6 -0.000000628 0.000001092 0.000001388 18 6 0.000000637 -0.000000647 -0.000001461 19 6 -0.000000070 -0.000000072 0.000001515 20 6 -0.000000918 0.000001265 0.000001722 21 6 0.000000744 -0.000001222 0.000002777 22 6 0.000000942 -0.000001367 -0.000001799 23 6 -0.000000211 0.000000735 0.000002003 24 6 0.000000112 -0.000000394 -0.000001943 25 6 -0.000000049 -0.000000174 0.000003097 26 6 0.000000442 -0.000000745 -0.000002504 27 6 -0.000000348 0.000000408 -0.000001576 28 6 0.000000225 -0.000000496 -0.000002557 29 6 -0.000000686 0.000000762 -0.000001962 30 6 -0.000000317 0.000000318 -0.000002416 31 6 -0.000000233 0.000000758 -0.000002815 32 1 0.000000486 -0.000000674 -0.000000549 33 1 0.000000449 -0.000000735 0.000000791 34 1 0.000000816 -0.000001160 0.000000939 35 1 -0.000000665 0.000000973 -0.000001199 36 1 -0.000000538 0.000000777 -0.000000827 37 1 -0.000000235 0.000000314 -0.000001914 38 1 -0.000000509 0.000000787 0.000001116 39 1 -0.000000991 0.000001522 0.000001166 40 1 0.000000410 -0.000000524 0.000001748 41 1 -0.000001274 0.000001895 0.000001968 42 1 0.000000846 -0.000001272 0.000002819 43 1 0.000001320 -0.000001951 -0.000001977 44 1 -0.000000481 0.000000736 0.000003801 45 1 0.000000931 -0.000001358 -0.000002649 46 1 -0.000000518 0.000000786 -0.000001280 47 1 0.000000529 -0.000000771 -0.000003102 48 1 -0.000000965 0.000001391 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 4.55D-12 DEPred=-3.71D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 3.06D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00133 0.00284 0.00374 0.00388 0.00605 Eigenvalues --- 0.00756 0.01023 0.01299 0.01403 0.01516 Eigenvalues --- 0.01816 0.01865 0.01885 0.02046 0.02060 Eigenvalues --- 0.02121 0.02129 0.02131 0.02164 0.02169 Eigenvalues --- 0.02180 0.02187 0.02197 0.02202 0.02208 Eigenvalues --- 0.02223 0.02240 0.02245 0.02254 0.02265 Eigenvalues --- 0.02432 0.02481 0.02512 0.02775 0.04050 Eigenvalues --- 0.04856 0.05132 0.05250 0.05613 0.05637 Eigenvalues --- 0.05687 0.05773 0.06062 0.06672 0.06768 Eigenvalues --- 0.07856 0.08092 0.08503 0.09204 0.12647 Eigenvalues --- 0.14824 0.15336 0.15921 0.15971 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16053 0.16105 0.16211 0.16483 0.17032 Eigenvalues --- 0.17397 0.19348 0.20498 0.21933 0.22194 Eigenvalues --- 0.22651 0.22792 0.23426 0.23938 0.24112 Eigenvalues --- 0.24520 0.24676 0.24847 0.24998 0.25048 Eigenvalues --- 0.25234 0.25286 0.25868 0.26456 0.27687 Eigenvalues --- 0.27973 0.28775 0.29657 0.31274 0.32077 Eigenvalues --- 0.32719 0.33619 0.34199 0.34451 0.34453 Eigenvalues --- 0.34568 0.34617 0.34851 0.35099 0.35341 Eigenvalues --- 0.35352 0.35416 0.35451 0.35505 0.35530 Eigenvalues --- 0.35564 0.35894 0.35948 0.36046 0.36283 Eigenvalues --- 0.36813 0.41252 0.41584 0.42302 0.42731 Eigenvalues --- 0.42997 0.44614 0.44833 0.45197 0.45949 Eigenvalues --- 0.46520 0.46818 0.47270 0.47445 0.47825 Eigenvalues --- 0.48559 0.49066 0.49441 0.49940 0.52098 Eigenvalues --- 0.52574 0.53810 0.55261 0.56364 0.60727 Eigenvalues --- 0.65167 0.66078 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.89656359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33305503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 -0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 0.00000 0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 -0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 -0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 -0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 -0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 -0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91250 0.00000 0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26727 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87903 -0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 0.00000 0.00000 1.88382 A21 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 0.00000 0.00000 0.00000 1.90196 A23 1.88269 -0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 -0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 0.00000 0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 0.00000 0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 -0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 -0.00000 0.00000 -0.00000 -0.00000 1.98364 A37 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A38 2.17829 0.00000 0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A40 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A41 2.15545 -0.00000 0.00000 0.00000 0.00000 2.15545 A42 2.13209 -0.00000 0.00000 0.00000 0.00000 2.13209 A43 2.05747 -0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A45 2.00204 -0.00000 0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A50 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A51 2.06650 -0.00000 0.00000 0.00000 0.00000 2.06650 A52 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A53 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21497 -0.00000 0.00000 0.00000 0.00000 2.21497 A57 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.25236 -0.00000 0.00000 0.00000 0.00000 2.25237 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A63 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12481 A64 2.08245 0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 0.00000 0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 0.00000 0.00000 0.00000 0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A70 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07339 0.00000 0.00000 -0.00000 -0.00000 2.07339 A74 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A75 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A79 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A80 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A83 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D1 0.00517 0.00000 0.00000 0.00001 0.00001 0.00518 D2 -3.12545 0.00000 0.00000 0.00001 0.00001 -3.12544 D3 -0.00443 -0.00000 0.00000 -0.00001 -0.00001 -0.00444 D4 3.12594 -0.00000 0.00000 0.00001 0.00001 3.12594 D5 -2.85153 -0.00000 0.00000 -0.00001 -0.00001 -2.85154 D6 -0.76711 -0.00000 0.00000 -0.00001 -0.00001 -0.76712 D7 1.34337 -0.00000 0.00000 -0.00001 -0.00001 1.34336 D8 3.00549 -0.00000 0.00000 -0.00001 -0.00001 3.00548 D9 0.01354 -0.00000 0.00000 -0.00000 -0.00000 0.01353 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06649 0.00000 0.00000 -0.00000 -0.00000 1.06649 D12 3.13481 -0.00000 0.00000 -0.00000 -0.00000 3.13481 D13 1.94469 -0.00000 0.00000 -0.00001 -0.00001 1.94468 D14 -2.25924 0.00000 0.00000 -0.00001 -0.00001 -2.25926 D15 -0.19092 -0.00000 0.00000 -0.00001 -0.00001 -0.19094 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D18 -2.99302 -0.00000 0.00000 0.00001 0.00001 -2.99302 D19 0.15670 0.00000 0.00000 0.00001 0.00001 0.15671 D20 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00433 D21 3.12587 -0.00000 0.00000 -0.00001 -0.00001 3.12587 D22 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12746 0.00000 0.00000 -0.00000 -0.00000 -3.12747 D24 -0.00226 0.00000 0.00000 0.00001 0.00001 -0.00225 D25 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00001 0.00001 0.01796 D27 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D30 -0.93285 0.00000 0.00000 -0.00000 -0.00000 -0.93285 D31 1.22422 0.00000 0.00000 -0.00000 -0.00000 1.22422 D32 -3.00881 0.00000 0.00000 -0.00000 -0.00000 -3.00881 D33 -3.00331 -0.00000 0.00000 -0.00000 -0.00000 -3.00331 D34 -0.84624 0.00000 0.00000 -0.00000 -0.00000 -0.84624 D35 1.20392 -0.00000 0.00000 -0.00000 -0.00000 1.20391 D36 1.17254 -0.00000 0.00000 -0.00001 -0.00001 1.17254 D37 -2.95357 -0.00000 0.00000 -0.00001 -0.00001 -2.95358 D38 -0.90342 -0.00000 0.00000 -0.00001 -0.00001 -0.90343 D39 1.23814 -0.00000 0.00000 0.00000 0.00000 1.23814 D40 -0.84286 -0.00000 0.00000 0.00000 0.00000 -0.84286 D41 -2.95289 -0.00000 0.00000 0.00000 0.00000 -2.95288 D42 -2.98797 -0.00000 0.00000 0.00000 0.00000 -2.98797 D43 1.21421 -0.00000 0.00000 0.00000 0.00000 1.21421 D44 -0.89581 -0.00000 0.00000 0.00000 0.00000 -0.89581 D45 -0.88472 0.00000 0.00000 0.00000 0.00000 -0.88472 D46 -2.96572 0.00000 0.00000 0.00000 0.00000 -2.96572 D47 1.20744 0.00000 0.00000 0.00001 0.00001 1.20744 D48 -3.05443 -0.00000 0.00000 0.00000 0.00000 -3.05443 D49 0.07666 -0.00000 0.00000 0.00000 0.00000 0.07667 D50 1.15855 0.00000 0.00000 0.00000 0.00000 1.15855 D51 -1.99354 0.00000 0.00000 0.00000 0.00000 -1.99354 D52 -0.95289 0.00000 0.00000 0.00000 0.00000 -0.95289 D53 2.17821 -0.00000 0.00000 0.00000 0.00000 2.17821 D54 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D55 -0.98241 -0.00000 0.00000 -0.00000 -0.00000 -0.98241 D56 -3.07516 -0.00000 0.00000 0.00000 0.00000 -3.07516 D57 -1.05262 -0.00000 0.00000 0.00000 0.00000 -1.05262 D58 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D59 1.03949 -0.00000 0.00000 0.00000 0.00000 1.03949 D60 -3.12146 0.00000 0.00000 0.00000 0.00000 -3.12146 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02935 0.00000 0.00000 0.00000 0.00000 -1.02935 D63 1.88064 -0.00000 0.00000 -0.00002 -0.00002 1.88062 D64 -1.24871 -0.00000 0.00000 -0.00002 -0.00002 -1.24873 D65 -2.23696 -0.00000 0.00000 -0.00002 -0.00002 -2.23698 D66 0.91688 -0.00000 0.00000 -0.00002 -0.00002 0.91685 D67 -0.15366 -0.00000 0.00000 -0.00002 -0.00002 -0.15368 D68 3.00018 -0.00000 0.00000 -0.00002 -0.00002 3.00016 D69 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D70 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12696 D71 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D72 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.12922 0.00000 0.00000 -0.00000 -0.00000 -3.12922 D74 0.01904 0.00000 0.00000 -0.00000 -0.00000 0.01904 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D79 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D80 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13616 D81 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D83 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D84 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00309 0.00000 0.00000 0.00000 0.00000 0.00310 D86 -3.12609 -0.00000 0.00000 -0.00001 -0.00001 -3.12610 D87 3.13017 0.00000 0.00000 0.00001 0.00001 3.13018 D88 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D89 -2.96547 -0.00000 0.00000 -0.00008 -0.00008 -2.96555 D90 0.17831 -0.00000 0.00000 -0.00008 -0.00008 0.17823 D91 0.19117 -0.00000 0.00000 -0.00008 -0.00008 0.19109 D92 -2.94823 -0.00000 0.00000 -0.00009 -0.00009 -2.94831 D93 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D97 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00230 0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D101 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D102 0.02319 -0.00000 0.00000 -0.00001 -0.00001 0.02318 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00808 D104 -3.12059 -0.00000 0.00000 -0.00001 -0.00001 -3.12060 D105 3.13302 0.00000 0.00000 0.00000 0.00000 3.13303 D106 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00499 D107 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D108 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13873 D109 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D111 3.12456 0.00000 0.00000 0.00001 0.00001 3.12456 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.753041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759354 -1.638979 2.626421 2 9 0 -3.561657 -1.007056 1.755015 3 9 0 -6.954957 -0.903880 -1.475134 4 8 0 -0.769901 0.271096 -1.207598 5 7 0 -2.133235 1.985796 0.761390 6 7 0 1.554919 -1.070616 0.258089 7 7 0 -1.851466 2.695589 -0.352770 8 7 0 -3.721144 3.485790 0.630791 9 7 0 8.609293 0.937815 -1.742079 10 6 0 -1.496751 -0.217836 -0.104313 11 6 0 -0.874028 -1.585060 0.303017 12 6 0 -1.376486 0.793104 1.064138 13 6 0 -2.971579 -0.418581 -0.466100 14 6 0 -0.802559 -2.538067 -0.891407 15 6 0 0.487894 -1.409692 0.913353 16 6 0 -3.934057 -0.797488 0.470307 17 6 0 -3.418288 -0.213244 -1.772520 18 6 0 2.654014 -0.966710 1.078902 19 6 0 -5.274721 -0.967030 0.163321 20 6 0 -4.753360 -0.372514 -2.132684 21 6 0 -3.254809 2.458941 1.323961 22 6 0 2.409499 -1.237980 2.402780 23 6 0 -5.661450 -0.746975 -1.152215 24 6 0 3.940797 -0.572512 0.493109 25 6 0 -2.832395 3.583624 -0.385368 26 6 0 5.137838 -0.647698 1.221926 27 6 0 3.979229 -0.105037 -0.829698 28 6 0 6.340120 -0.258849 0.653046 29 6 0 5.176252 0.284981 -1.410180 30 6 0 6.364376 0.211181 -0.668927 31 6 0 7.601676 0.611513 -1.260595 32 1 0 -1.533386 -2.010650 1.066505 33 1 0 -0.325154 1.061989 1.190511 34 1 0 -1.757291 0.383991 1.998558 35 1 0 -0.132278 -2.136728 -1.652890 36 1 0 -1.793745 -2.675028 -1.331729 37 1 0 -0.426227 -3.513771 -0.573223 38 1 0 -0.982275 1.221396 -1.282191 39 1 0 -2.686450 0.073400 -2.519575 40 1 0 -5.988976 -1.257797 0.924906 41 1 0 -5.090578 -0.211174 -3.150821 42 1 0 -3.680032 2.036058 2.223087 43 1 0 3.092592 -1.213873 3.240480 44 1 0 -2.898050 4.326882 -1.167809 45 1 0 5.136296 -1.024276 2.239846 46 1 0 3.053027 -0.050440 -1.391713 47 1 0 7.262502 -0.321277 1.221435 48 1 0 5.199203 0.648493 -2.432580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453068 0.000000 3 F 8.767766 4.686043 0.000000 4 O 4.548265 4.266691 6.301354 0.000000 5 N 4.998441 3.461914 6.049899 2.945469 0.000000 6 N 2.562217 5.331433 8.686188 3.058303 4.816372 7 N 5.872005 4.590980 6.345195 2.789029 1.350760 8 N 7.093706 4.634111 5.844798 4.735374 2.188263 9 N 9.345864 12.811877 15.675107 9.418039 11.080050 10 C 3.816617 2.888565 5.669376 1.408759 2.451641 11 C 2.840608 3.108976 6.372089 2.395436 3.814016 12 C 3.594102 2.914251 6.359795 2.408573 1.444589 13 C 4.997291 2.372308 4.137749 2.423399 2.826761 14 C 3.952600 4.118272 6.392442 2.827090 4.996776 15 C 1.749533 4.155643 7.833055 2.984214 4.292173 16 C 5.233072 1.353911 3.594704 3.737529 3.327816 17 C 6.231861 3.618590 3.615722 2.750941 3.592747 18 C 2.537025 6.252465 9.942805 4.299237 5.633459 19 C 6.551980 2.338735 2.347704 4.868858 4.352677 20 C 7.392092 4.115459 2.358337 4.139802 4.560959 21 C 5.882420 3.506152 5.730148 4.167761 1.341000 22 C 1.712832 6.010626 10.141148 5.041897 5.807179 23 C 7.503365 3.595659 1.342407 4.996677 4.855741 24 C 3.976173 7.620239 11.077059 5.078853 6.596269 25 C 7.017629 5.117363 6.190379 3.987830 2.087327 26 C 4.703867 8.723218 12.392556 6.453537 7.746991 27 C 4.966420 8.022427 10.982311 4.778966 6.653221 28 C 6.078150 9.990962 13.479773 7.368530 8.766294 29 C 6.285281 9.382903 12.189497 5.949619 7.812623 30 C 6.760080 10.290079 13.390219 7.154835 8.797980 31 C 8.184802 11.676201 14.636872 8.378663 10.037209 32 H 2.797881 2.365403 6.089196 3.310713 4.052714 33 H 3.245493 3.882597 7.411113 2.564028 2.075264 34 H 3.289396 2.291301 6.382859 3.356654 2.058567 35 H 4.399462 4.964939 6.935450 2.530309 5.179554 36 H 4.822724 3.928820 5.458538 3.121428 5.120515 37 H 3.893350 4.640607 7.088673 3.853020 5.911032 38 H 5.147064 4.565505 6.342473 0.976595 2.466828 39 H 6.425502 4.495052 4.501787 2.330993 3.837712 40 H 6.969966 2.577563 2.611239 5.841561 5.041267 41 H 8.344871 5.199833 2.600707 4.762032 5.373821 42 H 5.777260 3.081177 5.748497 4.832553 2.128772 43 H 2.449853 6.821173 11.103438 6.075309 6.610070 44 H 7.960169 6.118347 6.626750 4.580393 3.128487 45 H 4.436769 8.711472 12.649664 6.960318 8.005776 46 H 4.891808 7.387222 10.044654 3.840841 5.973225 47 H 6.782422 10.858978 14.482646 8.412526 9.685767 48 H 7.109028 9.850354 12.290248 6.105179 8.108913 6 7 8 9 10 6 N 0.000000 7 N 5.114773 0.000000 8 N 6.981159 2.255550 0.000000 9 N 7.602543 10.698010 12.812586 0.000000 10 C 3.189241 2.945437 4.382367 10.302908 0.000000 11 C 2.483235 4.439527 5.824690 10.024005 1.556600 12 C 3.565992 2.419232 3.596633 10.373600 1.549755 13 C 4.630203 3.311428 4.124212 11.729643 1.531766 14 C 3.005404 5.364839 6.864552 10.069178 2.546545 15 C 1.297261 4.891729 6.462320 8.861108 2.528830 16 C 5.499863 4.149244 4.291567 12.854631 2.570340 17 C 5.439783 3.596099 4.421592 12.082572 2.544649 18 C 1.375697 5.980090 7.788979 6.859336 4.380601 19 C 6.831082 5.039821 4.739170 14.143012 3.860826 20 C 6.782147 4.582831 4.856827 13.432424 3.839755 21 C 6.060308 2.199272 1.323771 12.347928 3.506547 22 C 2.314739 6.420424 7.939693 7.768615 4.752368 23 C 7.360005 5.196762 4.986000 14.381952 4.326985 24 C 2.448623 6.704200 8.671453 5.391846 5.481754 25 C 6.428414 1.323590 1.353523 11.821726 4.039063 26 C 3.734320 7.906175 9.793708 4.832201 6.779488 27 C 2.827172 6.485982 8.621067 4.832957 5.524967 28 C 4.869610 8.765983 10.735541 3.509668 7.873488 29 C 4.211273 7.504530 9.673386 3.510287 6.818143 30 C 5.062928 8.589081 10.683167 2.592161 7.893045 31 C 6.457494 9.722624 11.834064 1.163439 9.209027 32 H 3.327886 4.925871 5.931862 10.929570 2.141574 33 H 2.992004 2.716615 4.209613 9.404246 2.164985 34 H 4.014455 3.298652 3.917737 11.034724 2.202759 35 H 2.763163 5.291239 7.050381 9.266921 2.818160 36 H 4.039209 5.459416 6.747001 11.020173 2.762707 37 H 3.253464 6.374642 7.829430 10.140190 3.497011 38 H 3.750085 1.947450 4.035887 9.606772 1.929630 39 H 5.197442 3.502587 4.758130 11.355418 2.708079 40 H 7.575621 5.863507 5.266040 15.001432 4.724500 41 H 7.518107 5.173993 5.462919 13.819956 4.711353 42 H 6.396668 3.227023 2.153792 12.959791 3.906859 43 H 3.358514 7.255277 8.678957 7.738840 5.765570 44 H 7.141085 2.102556 2.149391 12.009766 4.873307 45 H 4.093382 8.329939 10.068963 5.636242 7.081154 46 H 2.450904 5.716129 7.904735 5.654334 4.731374 47 H 5.836612 9.728516 11.639720 3.490211 8.859617 48 H 4.845188 7.630737 9.849218 3.491305 7.141929 11 12 13 14 15 11 C 0.000000 12 C 2.547044 0.000000 13 C 2.520304 2.520740 0.000000 14 C 1.529699 3.905157 3.062312 0.000000 15 C 1.502696 2.889803 3.853977 2.489107 0.000000 16 C 3.164180 3.069819 1.395275 3.832775 4.486060 17 C 3.558509 3.637075 1.395867 3.608767 4.889136 18 C 3.664893 4.397965 5.859588 4.277754 2.217142 19 C 4.446074 4.371015 2.449781 4.856011 5.828055 20 C 4.738367 4.793914 2.440157 4.673245 6.150188 21 C 4.802539 2.524008 3.400687 5.990950 5.398402 22 C 3.912930 4.500105 6.152876 4.781131 2.437303 23 C 5.073410 5.064087 2.795353 5.185060 6.520751 24 C 4.923812 5.519463 6.980309 5.317867 3.577711 25 C 5.569952 3.465219 4.005438 6.469267 6.135487 26 C 6.153501 6.673621 8.286408 6.582400 4.722058 27 C 5.198809 5.751257 6.967370 5.365532 4.114580 28 C 7.343384 7.798821 9.380071 7.654935 5.969987 29 C 6.560334 7.022736 8.232462 6.632112 5.500130 30 C 7.521014 7.953810 9.359370 7.679376 6.297927 31 C 8.894233 9.276031 10.652983 8.982612 7.708257 32 H 1.094894 2.808142 2.636657 2.155387 2.114279 33 H 2.845308 1.092505 3.455432 4.186013 2.616691 34 H 2.744481 1.088819 2.862369 4.219222 3.071779 35 H 2.163355 4.184999 3.524504 1.090966 2.738394 36 H 2.169402 4.235826 2.688523 1.093203 3.441997 37 H 2.165237 4.704585 4.008802 1.093099 2.733619 38 H 3.225027 2.417457 2.704231 3.783989 3.728866 39 H 3.741976 3.882908 2.130752 3.608287 4.905203 40 H 5.162997 5.049817 3.426933 5.642430 6.478661 41 H 5.621019 5.706920 3.426500 5.376476 7.005234 42 H 4.967175 2.862590 3.709298 6.237191 5.564190 43 H 4.949802 5.360697 7.151600 5.830795 3.498330 44 H 6.419583 4.447958 4.797626 7.182966 6.978835 45 H 6.339542 6.863053 8.568935 6.882319 4.849307 46 H 4.544109 5.134526 6.106403 4.615640 3.706859 47 H 8.285153 8.711986 10.372736 8.626903 6.868397 48 H 7.025411 7.449003 8.471563 6.967821 6.134153 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618286 6.750642 0.000000 19 C 1.385772 2.786039 7.981424 0.000000 20 C 2.761779 1.391942 8.095464 2.428354 0.000000 21 C 3.434302 4.093347 6.834422 4.142995 4.712875 22 C 6.645991 7.241983 1.373327 8.008485 8.522090 23 C 2.370446 2.387765 8.612381 1.388747 1.387864 24 C 7.878100 7.708324 1.467772 9.229852 9.084225 25 C 4.597823 4.084564 7.276697 5.193694 4.732256 26 C 9.104210 9.075392 2.508307 10.471103 10.448202 27 C 8.049198 7.458141 2.478190 9.346908 8.833313 28 C 10.289909 10.055444 3.777538 11.646711 11.438466 29 C 9.365132 8.616590 3.758184 10.642663 9.977550 30 C 10.410235 9.853861 4.267215 11.728145 11.228862 31 C 11.749657 11.062635 5.695910 13.050706 12.424804 32 H 2.755075 3.852737 4.315586 3.987790 4.825612 33 H 4.123170 4.469144 3.606040 5.447040 5.719303 34 H 2.910284 4.163728 4.704229 4.191141 5.159059 35 H 4.555772 3.809457 4.073703 5.577771 4.969613 36 H 3.369484 2.982250 5.339668 4.155673 3.834373 37 H 4.557634 4.613482 4.324919 5.525964 5.569873 38 H 3.982482 2.869281 4.856456 5.030289 4.181503 39 H 3.354752 1.084362 6.523145 3.870344 2.149567 40 H 2.154353 3.869837 8.649262 1.083845 3.414576 41 H 3.846281 2.167089 8.856642 3.404227 1.084597 42 H 3.341519 4.592684 7.102529 3.975451 5.091758 43 H 7.564458 8.277860 2.219427 8.918618 9.546608 44 H 5.478677 4.609670 7.993450 5.953651 5.143683 45 H 9.244134 9.483552 2.740954 10.616238 10.832780 46 H 7.269425 6.484553 2.665089 8.521129 7.848085 47 H 11.231825 11.093002 4.655648 12.598355 12.475322 48 H 9.691959 8.685587 4.627891 10.911082 10.009291 21 22 23 24 25 21 C 0.000000 22 C 6.849486 0.000000 23 C 4.711822 8.832853 0.000000 24 C 7.852182 2.536645 9.743750 0.000000 25 C 2.089294 7.648470 5.229311 7.995081 0.000000 26 C 8.949756 3.030954 11.057622 1.403473 9.165811 27 C 7.971419 3.767828 9.667408 1.403505 7.758986 28 C 9.994957 4.412488 12.146394 2.425019 9.998897 29 C 9.126029 4.951060 10.889778 2.425727 8.721796 30 C 10.077338 5.213109 12.073612 2.799685 9.799714 31 C 11.311772 6.618130 13.332957 4.228408 10.884361 32 H 4.796543 4.234264 4.853916 5.688910 5.923788 33 H 3.248409 3.773299 6.102194 4.621288 3.889511 34 H 2.646330 4.489580 5.142851 5.970718 4.132385 35 H 6.303334 4.869994 5.723096 4.862306 6.451331 36 H 5.961966 5.803355 4.325361 6.374604 6.414446 37 H 6.875571 4.698635 5.949617 5.372054 7.496529 38 H 3.672596 5.579577 5.077997 5.532308 3.131670 39 H 4.559233 7.205414 3.375397 7.308479 4.110695 40 H 4.631313 8.527538 2.163942 9.962753 5.926228 41 H 5.524784 9.388716 2.146486 9.745487 5.210337 42 H 1.080775 6.916214 4.802495 8.238598 3.149204 43 H 7.579716 1.081174 9.805458 2.945988 8.442051 44 H 3.134549 8.478612 5.777598 8.575111 1.081183 45 H 9.131391 2.740007 11.321409 2.164348 9.572071 46 H 7.311680 4.027723 8.745549 2.147846 6.989803 47 H 10.879060 5.078144 13.147013 3.409883 10.942441 48 H 9.426539 5.892533 11.024539 3.410879 8.792761 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402335 0.000000 31 C 3.717395 3.717693 2.451750 2.451873 1.428723 32 H 6.810802 6.133177 8.076623 7.511533 8.385875 33 H 5.724360 4.896009 6.816110 6.134559 6.995084 34 H 7.015008 6.414502 8.233572 7.726792 8.550253 35 H 6.185135 4.659389 7.122900 5.839869 6.977634 36 H 7.660161 6.339094 8.714185 7.572891 8.678966 37 H 6.511203 5.576136 7.608003 6.820468 7.745755 38 H 6.871673 5.155646 7.717106 6.230626 7.441096 39 H 8.702775 6.878866 9.573655 7.943400 9.239120 40 H 11.147486 10.186884 12.372486 11.510652 12.542070 41 H 11.132473 9.362706 12.047096 10.425152 11.728349 42 H 9.271446 8.518689 10.398802 9.731427 10.610564 43 H 2.928847 4.310683 4.260672 5.311953 5.293280 44 H 9.748475 8.188601 10.473214 9.032721 10.147927 45 H 1.085346 3.406745 2.133777 3.877943 3.390501 46 H 3.396212 1.084754 3.876783 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784707 0.000000 33 H 8.309362 3.303984 0.000000 34 H 9.912826 2.579373 1.778662 0.000000 35 H 8.217102 3.061717 4.284148 4.725227 0.000000 36 H 9.953912 2.502141 4.741703 4.522139 1.775778 37 H 9.051943 2.484730 4.904952 4.855753 1.774355 38 H 8.605616 4.033140 2.563489 3.473502 3.483807 39 H 10.378831 4.304972 4.507523 4.623130 3.487062 40 H 13.891601 4.520965 6.126241 4.664264 6.458984 41 H 12.858580 5.803238 6.570949 6.162884 5.525966 42 H 11.892953 4.724577 3.642833 2.544931 6.709837 43 H 6.627485 5.173073 4.589434 5.255178 5.932665 44 H 11.138080 6.857024 4.779225 5.183976 7.047202 45 H 4.583339 6.843561 5.939785 7.040098 6.644458 46 H 4.598433 5.560615 4.395166 5.901002 3.816671 47 H 2.673128 8.957992 7.712775 9.080638 8.138819 48 H 2.673348 8.040050 6.619388 8.252137 6.065482 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980334 4.820128 0.000000 39 H 3.124380 4.665264 2.398589 0.000000 40 H 4.970001 6.186921 6.007058 4.954111 0.000000 41 H 4.499864 6.269556 4.735208 2.501856 4.302801 42 H 6.195896 7.014785 4.497616 5.228009 4.226817 43 H 6.849551 5.675909 6.556648 8.260304 9.372229 44 H 7.090352 8.242528 3.650660 4.468126 6.717285 45 H 7.969103 6.712124 7.408421 9.222383 11.205146 46 H 5.512101 4.976926 4.232401 5.850556 9.411815 47 H 9.699196 8.516418 8.753532 10.636379 13.287839 48 H 7.820422 7.240658 6.313659 7.907075 11.835625 41 42 43 44 45 41 H 0.000000 42 H 5.993212 0.000000 43 H 10.431606 7.580605 0.000000 44 H 5.416038 4.166239 9.274738 0.000000 45 H 11.589193 9.332394 2.283406 10.237076 0.000000 46 H 8.332983 7.921764 4.776228 7.390967 4.298440 47 H 13.104477 11.238300 4.718201 11.425878 2.460105 48 H 10.350580 10.121334 6.331653 8.983078 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485556 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628654 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6251583343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5708792470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2747 1892. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2392 720. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000923 -0.000001265 -0.000001069 2 9 0.000000679 -0.000001052 0.000000779 3 9 -0.000000965 0.000000863 0.000002197 4 8 -0.000000231 0.000000732 0.000000154 5 7 -0.000000634 -0.000000336 0.000002601 6 7 -0.000000344 -0.000000173 -0.000000898 7 7 0.000000200 -0.000000082 0.000001497 8 7 0.000000281 -0.000001167 0.000003330 9 7 -0.000000958 0.000000863 -0.000002808 10 6 -0.000000250 -0.000000047 0.000000804 11 6 0.000000372 -0.000000314 -0.000000683 12 6 0.000000796 -0.000000882 0.000000827 13 6 -0.000000257 0.000000378 0.000000923 14 6 -0.000000470 0.000000563 -0.000001001 15 6 0.000000856 -0.000000571 -0.000001440 16 6 0.000000431 -0.000000280 0.000001521 17 6 -0.000000769 0.000001098 0.000001109 18 6 0.000000318 -0.000000459 -0.000001701 19 6 -0.000000402 -0.000000079 0.000001285 20 6 -0.000000981 0.000001235 0.000001716 21 6 0.000000929 -0.000000435 0.000002984 22 6 0.000000967 -0.000001843 -0.000001560 23 6 0.000000154 0.000000787 0.000002165 24 6 0.000000287 -0.000000379 -0.000002028 25 6 -0.000000049 0.000000881 0.000003986 26 6 0.000000695 -0.000000691 -0.000002519 27 6 -0.000000350 0.000000472 -0.000001648 28 6 0.000000048 -0.000000480 -0.000002921 29 6 -0.000000310 0.000000789 -0.000001715 30 6 -0.000000312 0.000000321 -0.000002443 31 6 -0.000000286 0.000000790 -0.000002820 32 1 0.000000344 -0.000000657 -0.000000416 33 1 0.000000557 -0.000000587 0.000000803 34 1 0.000000695 -0.000001250 0.000000953 35 1 -0.000000686 0.000000993 -0.000001161 36 1 -0.000000580 0.000000746 -0.000000878 37 1 -0.000000234 0.000000332 -0.000001954 38 1 -0.000000423 0.000000845 0.000001274 39 1 -0.000001010 0.000001479 0.000001231 40 1 0.000000494 -0.000000522 0.000001804 41 1 -0.000001261 0.000001894 0.000002020 42 1 0.000000913 -0.000001195 0.000002550 43 1 0.000001446 -0.000001951 -0.000001952 44 1 -0.000000456 0.000000651 0.000003764 45 1 0.000000897 -0.000001454 -0.000002614 46 1 -0.000000563 0.000000846 -0.000001275 47 1 0.000000517 -0.000000826 -0.000003086 48 1 -0.000001019 0.000001419 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003986 RMS 0.000001310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000119 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -2.68D-11 DEPred=-2.75D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.80D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00139 0.00287 0.00362 0.00375 0.00606 Eigenvalues --- 0.00762 0.01019 0.01276 0.01406 0.01517 Eigenvalues --- 0.01816 0.01875 0.01901 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02169 Eigenvalues --- 0.02179 0.02197 0.02201 0.02202 0.02223 Eigenvalues --- 0.02239 0.02244 0.02253 0.02263 0.02265 Eigenvalues --- 0.02436 0.02479 0.02512 0.02783 0.04045 Eigenvalues --- 0.04859 0.05131 0.05227 0.05610 0.05635 Eigenvalues --- 0.05687 0.05766 0.06045 0.06668 0.06756 Eigenvalues --- 0.07838 0.08086 0.08479 0.09200 0.12655 Eigenvalues --- 0.14712 0.15328 0.15923 0.15978 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16028 0.16108 0.16203 0.16459 0.17026 Eigenvalues --- 0.17377 0.19366 0.20523 0.21881 0.22172 Eigenvalues --- 0.22622 0.22784 0.23397 0.23925 0.24081 Eigenvalues --- 0.24537 0.24646 0.24847 0.24998 0.25013 Eigenvalues --- 0.25234 0.25302 0.25864 0.26427 0.27705 Eigenvalues --- 0.28000 0.28770 0.29698 0.31248 0.32064 Eigenvalues --- 0.32663 0.33614 0.34201 0.34445 0.34453 Eigenvalues --- 0.34592 0.34606 0.34860 0.35117 0.35342 Eigenvalues --- 0.35354 0.35419 0.35458 0.35509 0.35523 Eigenvalues --- 0.35566 0.35893 0.35940 0.35985 0.36336 Eigenvalues --- 0.36829 0.41156 0.41571 0.42307 0.42748 Eigenvalues --- 0.43000 0.44605 0.44780 0.45145 0.45931 Eigenvalues --- 0.46531 0.46739 0.47148 0.47444 0.47656 Eigenvalues --- 0.48470 0.49077 0.49507 0.49940 0.52188 Eigenvalues --- 0.52615 0.53798 0.55178 0.56344 0.60653 Eigenvalues --- 0.65255 0.66266 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.14519397D-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: 0.36799 0.63201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 -0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 0.00000 0.00000 -0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 -0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 -0.00000 -0.00000 0.00000 -0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 -0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 -0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 -0.00000 0.00000 0.00000 2.94155 R17 2.92861 -0.00000 -0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 0.00000 0.00000 -0.00000 0.00000 2.89462 R19 2.89071 -0.00000 -0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 -0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R32 2.59521 0.00000 -0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 0.00000 -0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 -0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 -0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 -0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 -0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 -0.00000 0.00000 -0.00000 2.65177 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.69989 -0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56175 -0.00000 -0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 -0.00000 -0.00000 -0.00000 -0.00000 1.86016 A3 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26727 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 -0.00000 0.00000 1.79043 A9 1.87902 -0.00000 0.00000 -0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 -0.00000 0.00000 -0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A15 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 -0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 0.00000 1.90758 A20 1.88382 -0.00000 -0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 -0.00000 -0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 -0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A27 2.14272 -0.00000 -0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 -0.00000 0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 -0.00000 -0.00000 -0.00000 1.89396 A36 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-3.13834 D115 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D117 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.305497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759355 -1.638992 2.626425 2 9 0 -3.561652 -1.007048 1.755023 3 9 0 -6.954965 -0.903883 -1.475114 4 8 0 -0.769903 0.271073 -1.207612 5 7 0 -2.133223 1.985799 0.761363 6 7 0 1.554914 -1.070615 0.258094 7 7 0 -1.851450 2.695579 -0.352804 8 7 0 -3.721115 3.485809 0.630758 9 7 0 8.609280 0.937858 -1.742063 10 6 0 -1.496751 -0.217845 -0.104318 11 6 0 -0.874031 -1.585067 0.303024 12 6 0 -1.376480 0.793105 1.064122 13 6 0 -2.971581 -0.418589 -0.466098 14 6 0 -0.802566 -2.538085 -0.891391 15 6 0 0.487891 -1.409698 0.913358 16 6 0 -3.934057 -0.797486 0.470315 17 6 0 -3.418294 -0.213259 -1.772518 18 6 0 2.654011 -0.966716 1.078905 19 6 0 -5.274722 -0.967026 0.163335 20 6 0 -4.753368 -0.372528 -2.132676 21 6 0 -3.254787 2.458962 1.323936 22 6 0 2.409501 -1.237996 2.402782 23 6 0 -5.661455 -0.746980 -1.152201 24 6 0 3.940792 -0.572511 0.493112 25 6 0 -2.832368 3.583627 -0.385404 26 6 0 5.137843 -0.647758 1.221907 27 6 0 3.979212 -0.104965 -0.829669 28 6 0 6.340123 -0.258899 0.653030 29 6 0 5.176234 0.285064 -1.410148 30 6 0 6.364368 0.211203 -0.668916 31 6 0 7.601665 0.611547 -1.260582 32 1 0 -1.533389 -2.010649 1.066517 33 1 0 -0.325147 1.061986 1.190494 34 1 0 -1.757289 0.384002 1.998546 35 1 0 -0.132286 -2.136753 -1.652879 36 1 0 -1.793753 -2.675049 -1.331710 37 1 0 -0.426234 -3.513787 -0.573200 38 1 0 -0.982268 1.221375 -1.282209 39 1 0 -2.686459 0.073376 -2.519577 40 1 0 -5.988975 -1.257786 0.924926 41 1 0 -5.090590 -0.211194 -3.150813 42 1 0 -3.680013 2.036092 2.223067 43 1 0 3.092596 -1.213891 3.240479 44 1 0 -2.898018 4.326879 -1.167851 45 1 0 5.136309 -1.024397 2.239806 46 1 0 3.053003 -0.050322 -1.391668 47 1 0 7.262512 -0.321376 1.221402 48 1 0 5.199176 0.648633 -2.432528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767767 4.686043 0.000000 4 O 4.548276 4.266692 6.301355 0.000000 5 N 4.998457 3.461922 6.049900 2.945469 0.000000 6 N 2.562217 5.331425 8.686187 3.058299 4.816357 7 N 5.872020 4.590989 6.345200 2.789027 1.350760 8 N 7.093721 4.634131 5.844816 4.735376 2.188262 9 N 9.345863 12.811864 15.675107 9.418031 11.080013 10 C 3.816626 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108973 6.372091 2.395437 3.814016 12 C 3.594117 2.914253 6.359794 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423399 2.826762 14 C 3.952593 4.118269 6.392446 2.827089 4.996776 15 C 1.749533 4.155638 7.833055 2.984216 4.292171 16 C 5.233073 1.353911 3.594705 3.737530 3.327820 17 C 6.231867 3.618590 3.615723 2.750941 3.592745 18 C 2.537025 6.252459 9.942806 4.299240 5.633452 19 C 6.551980 2.338735 2.347705 4.868859 4.352681 20 C 7.392096 4.115459 2.358337 4.139803 4.560957 21 C 5.882436 3.506170 5.730159 4.167763 1.340999 22 C 1.712832 6.010624 10.141150 5.041908 5.807189 23 C 7.503366 3.595658 1.342408 4.996678 4.855742 24 C 3.976172 7.620230 11.077059 5.078852 6.596253 25 C 7.017644 5.117380 6.190397 3.987832 2.087327 26 C 4.703867 8.723217 12.392559 6.453547 7.747007 27 C 4.966418 8.022408 10.982308 4.778947 6.653160 28 C 6.078150 9.990959 13.479776 7.368536 8.766298 29 C 6.285279 9.382884 12.189495 5.949601 7.812561 30 C 6.760078 10.290068 13.390220 7.154830 8.797950 31 C 8.184800 11.676189 14.636873 8.378656 10.037175 32 H 2.797878 2.365398 6.089195 3.310713 4.052716 33 H 3.245509 3.882597 7.411113 2.564032 2.075264 34 H 3.289413 2.291299 6.382852 3.356654 2.058567 35 H 4.399458 4.964936 6.935454 2.530305 5.179551 36 H 4.822718 3.928819 5.458544 3.121426 5.120517 37 H 3.893338 4.640605 7.088679 3.853018 5.911033 38 H 5.147074 4.565509 6.342479 0.976595 2.466825 39 H 6.425510 4.495052 4.501787 2.330992 3.837707 40 H 6.969962 2.577562 2.611240 5.841562 5.041272 41 H 8.344875 5.199833 2.600707 4.762033 5.373818 42 H 5.777278 3.081197 5.748504 4.832556 2.128772 43 H 2.449854 6.821172 11.103441 6.075321 6.610084 44 H 7.960183 6.118364 6.626771 4.580395 3.128487 45 H 4.436770 8.711478 12.649667 6.960335 8.005821 46 H 4.891806 7.387196 10.044648 3.840805 5.973129 47 H 6.782422 10.858979 14.482651 8.412538 9.685790 48 H 7.109025 9.850329 12.290244 6.105151 8.108824 6 7 8 9 10 6 N 0.000000 7 N 5.114757 0.000000 8 N 6.981144 2.255550 0.000000 9 N 7.602544 10.697967 12.812531 0.000000 10 C 3.189235 2.945437 4.382372 10.302898 0.000000 11 C 2.483235 4.439526 5.824695 10.024007 1.556600 12 C 3.565979 2.419232 3.596633 10.373574 1.549755 13 C 4.630200 3.311431 4.124224 11.729637 1.531766 14 C 3.005411 5.364837 6.864559 10.069194 2.546545 15 C 1.297261 4.891726 6.462320 8.861108 2.528830 16 C 5.499858 4.149251 4.291586 12.854623 2.570340 17 C 5.439784 3.596099 4.421600 12.082572 2.544649 18 C 1.375696 5.980082 7.788970 6.859335 4.380600 19 C 6.831079 5.039828 4.739190 14.143007 3.860826 20 C 6.782148 4.582833 4.856839 13.432425 3.839755 21 C 6.060294 2.199273 1.323772 12.347882 3.506551 22 C 2.314740 6.420434 7.939701 7.768612 4.752374 23 C 7.360004 5.196767 4.986017 14.381950 4.326985 24 C 2.448623 6.704182 8.671431 5.391846 5.481750 25 C 6.428398 1.323590 1.353523 11.821671 4.039068 26 C 3.734317 7.906190 9.793721 4.832202 6.779493 27 C 2.827177 6.485913 8.620994 4.832957 5.524948 28 C 4.869608 8.765986 10.735541 3.509668 7.873490 29 C 4.211277 7.504459 9.673307 3.510287 6.818125 30 C 5.062929 8.589046 10.683125 2.592161 7.893037 31 C 6.457495 9.722584 11.834015 1.163439 9.209018 32 H 3.327886 4.925872 5.931870 10.929572 2.141575 33 H 2.991988 2.716615 4.209610 9.404216 2.164986 34 H 4.014445 3.298652 3.917737 11.034702 2.202757 35 H 2.763171 5.291234 7.050383 9.266939 2.818158 36 H 4.039215 5.459417 6.747012 11.020190 2.762707 37 H 3.253473 6.374641 7.829438 10.140212 3.497012 38 H 3.750073 1.947447 4.035887 9.606750 1.929630 39 H 5.197444 3.502584 4.758132 11.355420 2.708079 40 H 7.575616 5.863515 5.266063 15.001424 4.724500 41 H 7.518110 5.173994 5.462927 13.819962 4.711354 42 H 6.396657 3.227023 2.153791 12.959749 3.906865 43 H 3.358513 7.255290 8.678968 7.738834 5.765578 44 H 7.141069 2.102556 2.149391 12.009707 4.873311 45 H 4.093374 8.329984 10.069010 5.636244 7.081168 46 H 2.450915 5.716019 7.904626 5.654333 4.731342 47 H 5.836608 9.728538 11.639742 3.490212 8.859624 48 H 4.845194 7.630634 9.849105 3.491304 7.141903 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905156 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832775 4.486058 17 C 3.558511 3.637073 1.395867 3.608772 4.889139 18 C 3.664892 4.397960 5.859588 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856013 5.828053 20 C 4.738369 4.793912 2.440157 4.673250 6.150191 21 C 4.802544 2.524009 3.400696 5.990956 5.398402 22 C 3.912930 4.500115 6.152881 4.781127 2.437303 23 C 5.073411 5.064085 2.795353 5.185064 6.520751 24 C 4.923812 5.519451 6.980306 5.317873 3.577711 25 C 5.569956 3.465219 4.005449 6.469272 6.135486 26 C 6.153497 6.673634 8.286413 6.582387 4.722055 27 C 5.198814 5.751210 6.967357 5.365564 4.114583 28 C 7.343381 7.798825 9.380073 7.654928 5.969985 29 C 6.560340 7.022690 8.232451 6.632143 5.500132 30 C 7.521016 7.953789 9.359365 7.679389 6.297927 31 C 8.894235 9.276007 10.652977 8.982627 7.708257 32 H 1.094894 2.808142 2.636656 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186011 2.616688 34 H 2.744480 1.088819 2.862364 4.219221 3.071779 35 H 2.163354 4.184996 3.524505 1.090966 2.738394 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417455 2.704235 3.783989 3.728864 39 H 3.741979 3.882906 2.130751 3.608293 4.905207 40 H 5.162995 5.049816 3.426932 5.642430 6.478658 41 H 5.621022 5.706917 3.426500 5.376482 7.005237 42 H 4.967181 2.862592 3.709305 6.237199 5.564192 43 H 4.949803 5.360710 7.151606 5.830791 3.498331 44 H 6.419587 4.447958 4.797638 7.182971 6.978833 45 H 6.339532 6.863088 8.568944 6.882288 4.849300 46 H 4.544120 5.134452 6.106383 4.615697 3.706865 47 H 8.285148 8.712003 10.372742 8.626887 6.868393 48 H 7.025419 7.448939 8.471545 6.967867 6.134157 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618283 6.750645 0.000000 19 C 1.385772 2.786039 7.981421 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434317 4.093352 6.834414 4.143010 4.712881 22 C 6.645991 7.241989 1.373327 8.008485 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878095 7.708326 1.467772 9.229848 9.084227 25 C 4.597839 4.084574 7.276687 5.193713 4.732269 26 C 9.104212 9.075398 2.508306 10.471104 10.448207 27 C 8.049184 7.458136 2.478190 9.346898 8.833310 28 C 10.289909 10.055450 3.777538 11.646711 11.438471 29 C 9.365119 8.616586 3.758184 10.642653 9.977548 30 C 10.410228 9.853861 4.267214 11.728141 11.228864 31 C 11.749650 11.062635 5.695910 13.050701 12.424806 32 H 2.755072 3.852738 4.315585 3.987788 4.825612 33 H 4.123169 4.469144 3.606033 5.447040 5.719303 34 H 2.910279 4.163722 4.704227 4.191135 5.159052 35 H 4.555772 3.809461 4.073706 5.577773 4.969618 36 H 3.369486 2.982256 5.339670 4.155677 3.834380 37 H 4.557635 4.613488 4.324921 5.525967 5.569879 38 H 3.982486 2.869286 4.856452 5.030294 4.181509 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649257 1.083845 3.414577 41 H 3.846281 2.167089 8.856646 3.404227 1.084597 42 H 3.341533 4.592687 7.102523 3.975464 5.091762 43 H 7.564460 8.277868 2.219426 8.918620 9.546614 44 H 5.478693 4.609681 7.993440 5.953672 5.143699 45 H 9.244140 9.483561 2.740952 10.616242 10.832786 46 H 7.269405 6.484542 2.665090 8.521115 7.848079 47 H 11.231828 11.093010 4.655647 12.598358 12.475329 48 H 9.691940 8.685578 4.627891 10.911068 10.009286 21 22 23 24 25 21 C 0.000000 22 C 6.849494 0.000000 23 C 4.711832 8.832855 0.000000 24 C 7.852163 2.536644 9.743749 0.000000 25 C 2.089294 7.648478 5.229327 7.995059 0.000000 26 C 8.949769 3.030956 11.057625 1.403472 9.165824 27 C 7.971354 3.767823 9.667403 1.403505 7.758911 28 C 9.994958 4.412488 12.146397 2.425018 9.998897 29 C 9.125961 4.951056 10.889773 2.425727 8.721715 30 C 10.077302 5.213107 12.073611 2.799685 9.799672 31 C 11.311730 6.618128 13.332956 4.228407 10.884312 32 H 4.796551 4.234263 4.853915 5.688910 5.923794 33 H 3.248406 3.773309 6.102193 4.621272 3.889509 34 H 2.646330 4.489590 5.142843 5.970709 4.132385 35 H 6.303336 4.869993 5.723099 4.862314 6.451332 36 H 5.961975 5.803352 4.325366 6.374610 6.414455 37 H 6.875578 4.698627 5.949622 5.372062 7.496535 38 H 3.672595 5.579584 5.078003 5.532297 3.131671 39 H 4.559233 7.205423 3.375397 7.308483 4.110699 40 H 4.631329 8.527534 2.163943 9.962747 5.926248 41 H 5.524788 9.388722 2.146486 9.745491 5.210348 42 H 1.080774 6.916223 4.802502 8.238582 3.149204 43 H 7.579727 1.081174 9.805460 2.945985 8.442061 44 H 3.134549 8.478620 5.777618 8.575088 1.081183 45 H 9.131436 2.740013 11.321413 2.164348 9.572117 46 H 7.311582 4.027719 8.745540 2.147847 6.989688 47 H 10.879080 5.078146 13.147017 3.409883 10.942462 48 H 9.426442 5.892527 11.024531 3.410879 8.792645 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402335 0.000000 31 C 3.717395 3.717693 2.451750 2.451873 1.428723 32 H 6.810797 6.133182 8.076620 7.511538 8.385876 33 H 5.724375 4.895952 6.816115 6.134504 6.995059 34 H 7.015022 6.414463 8.233578 7.726753 8.550235 35 H 6.185124 4.659426 7.122894 5.839905 6.977649 36 H 7.660149 6.339125 8.714179 7.572921 8.678979 37 H 6.511182 5.576182 7.607991 6.820513 7.745772 38 H 6.871682 5.155604 7.717109 6.230585 7.441077 39 H 8.702783 6.878863 9.573663 7.943398 9.239123 40 H 11.147484 10.186872 12.372484 11.510640 12.542063 41 H 11.132480 9.362708 12.047103 10.425155 11.728354 42 H 9.271459 8.518630 10.398804 9.731365 10.610532 43 H 2.928852 4.310674 4.260673 5.311944 5.293275 44 H 9.748487 8.188522 10.473214 9.032636 10.147882 45 H 1.085346 3.406744 2.133778 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309334 3.303983 0.000000 34 H 9.912805 2.579373 1.778662 0.000000 35 H 8.217119 3.061716 4.284145 4.725225 0.000000 36 H 9.953927 2.502141 4.741703 4.522138 1.775778 37 H 9.051964 2.484731 4.904950 4.855754 1.774354 38 H 8.605595 4.033141 2.563488 3.473500 3.483804 39 H 10.378834 4.304974 4.507524 4.623125 3.487068 40 H 13.891593 4.520961 6.126240 4.664257 6.458984 41 H 12.858586 5.803239 6.570950 6.162877 5.525972 42 H 11.892915 4.724586 3.642831 2.544932 6.709841 43 H 6.627479 5.173072 4.589447 5.255192 5.932663 44 H 11.138026 6.857030 4.779223 5.183976 7.047203 45 H 4.583340 6.843551 5.939828 7.040134 6.644428 46 H 4.598432 5.560625 4.395076 5.900940 3.816739 47 H 2.673129 8.957986 7.712796 9.080656 8.138803 48 H 2.673348 8.040058 6.619312 8.252081 6.065535 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980336 4.820127 0.000000 39 H 3.124387 4.665269 2.398592 0.000000 40 H 4.970003 6.186922 6.007062 4.954111 0.000000 41 H 4.499872 6.269563 4.735213 2.501857 4.302801 42 H 6.195907 7.014795 4.497616 5.228009 4.226832 43 H 6.849548 5.675900 6.556657 8.260314 9.372227 44 H 7.090362 8.242534 3.650661 4.468132 6.717307 45 H 7.969074 6.712076 7.408446 9.222393 11.205148 46 H 5.512153 4.977005 4.232329 5.850547 9.411798 47 H 9.699180 8.516391 8.753545 10.636389 13.287839 48 H 7.820468 7.240724 6.313598 7.907068 11.835610 41 42 43 44 45 41 H 0.000000 42 H 5.993213 0.000000 43 H 10.431613 7.580617 0.000000 44 H 5.416052 4.166239 9.274748 0.000000 45 H 11.589199 9.332439 2.283423 10.237123 0.000000 46 H 8.332982 7.921676 4.776217 7.390847 4.298440 47 H 13.104486 11.238321 4.718205 11.425899 2.460106 48 H 10.350581 10.121246 6.331642 8.982953 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865681 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6250316566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5707526174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2257 2093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2984 209. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001090 -0.000001607 -0.000001200 2 9 0.000000732 -0.000001045 0.000000912 3 9 -0.000000644 0.000000904 0.000002300 4 8 -0.000000410 0.000000744 0.000000459 5 7 0.000000178 -0.000000475 0.000002169 6 7 0.000000005 -0.000000213 -0.000001228 7 7 0.000000085 0.000000301 0.000002279 8 7 0.000000323 -0.000000465 0.000003716 9 7 -0.000000700 0.000000944 -0.000002924 10 6 -0.000000142 0.000000040 0.000000564 11 6 0.000000127 -0.000000187 -0.000000600 12 6 0.000000504 -0.000000742 0.000001005 13 6 -0.000000204 0.000000296 0.000001020 14 6 -0.000000382 0.000000540 -0.000001152 15 6 0.000000442 -0.000000499 -0.000001098 16 6 0.000000204 -0.000000246 0.000001089 17 6 -0.000000722 0.000001066 0.000001278 18 6 0.000000470 -0.000000718 -0.000001624 19 6 0.000000011 -0.000000079 0.000001560 20 6 -0.000000867 0.000001287 0.000001734 21 6 0.000000523 -0.000000703 0.000002798 22 6 0.000000928 -0.000001436 -0.000001627 23 6 -0.000000390 0.000000710 0.000001966 24 6 0.000000254 -0.000000336 -0.000001905 25 6 -0.000000182 0.000000177 0.000003281 26 6 0.000000527 -0.000000763 -0.000002439 27 6 -0.000000341 0.000000452 -0.000001683 28 6 0.000000235 -0.000000435 -0.000002738 29 6 -0.000000464 0.000000774 -0.000001887 30 6 -0.000000200 0.000000370 -0.000002505 31 6 -0.000000608 0.000000652 -0.000002651 32 1 0.000000426 -0.000000645 -0.000000520 33 1 0.000000510 -0.000000689 0.000000784 34 1 0.000000818 -0.000001188 0.000000972 35 1 -0.000000688 0.000000959 -0.000001175 36 1 -0.000000536 0.000000785 -0.000000820 37 1 -0.000000244 0.000000335 -0.000001894 38 1 -0.000000468 0.000000773 0.000001164 39 1 -0.000001019 0.000001497 0.000001176 40 1 0.000000401 -0.000000522 0.000001729 41 1 -0.000001283 0.000001896 0.000001968 42 1 0.000000941 -0.000001279 0.000002687 43 1 0.000001330 -0.000001939 -0.000001963 44 1 -0.000000434 0.000000703 0.000003770 45 1 0.000000915 -0.000001373 -0.000002676 46 1 -0.000000563 0.000000788 -0.000001261 47 1 0.000000504 -0.000000792 -0.000003108 48 1 -0.000000992 0.000001383 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001289 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 0.000000029 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -1.68D-11 DEPred=-5.31D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 1.17D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00128 0.00271 0.00373 0.00377 0.00612 Eigenvalues --- 0.00752 0.01021 0.01299 0.01409 0.01517 Eigenvalues --- 0.01816 0.01877 0.01890 0.02046 0.02060 Eigenvalues --- 0.02121 0.02129 0.02154 0.02164 0.02169 Eigenvalues --- 0.02180 0.02197 0.02199 0.02202 0.02222 Eigenvalues --- 0.02235 0.02243 0.02251 0.02256 0.02265 Eigenvalues --- 0.02437 0.02485 0.02515 0.02781 0.04049 Eigenvalues --- 0.04854 0.05133 0.05262 0.05613 0.05637 Eigenvalues --- 0.05686 0.05772 0.06066 0.06679 0.06736 Eigenvalues --- 0.07841 0.08100 0.08506 0.09196 0.12677 Eigenvalues --- 0.14678 0.15386 0.15931 0.15978 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16015 Eigenvalues --- 0.16035 0.16106 0.16201 0.16491 0.17017 Eigenvalues --- 0.17387 0.19331 0.20526 0.21908 0.22189 Eigenvalues --- 0.22643 0.22793 0.23400 0.23945 0.24063 Eigenvalues --- 0.24535 0.24671 0.24858 0.24997 0.25014 Eigenvalues --- 0.25239 0.25318 0.25876 0.26454 0.27714 Eigenvalues --- 0.28017 0.28758 0.29689 0.31298 0.32113 Eigenvalues --- 0.32668 0.33685 0.34199 0.34447 0.34452 Eigenvalues --- 0.34603 0.34610 0.34860 0.35143 0.35342 Eigenvalues --- 0.35354 0.35423 0.35451 0.35519 0.35529 Eigenvalues --- 0.35571 0.35891 0.35936 0.36016 0.36379 Eigenvalues --- 0.36816 0.41105 0.41572 0.42310 0.42744 Eigenvalues --- 0.42996 0.44596 0.44808 0.45210 0.45992 Eigenvalues --- 0.46529 0.46779 0.47200 0.47440 0.47673 Eigenvalues --- 0.48646 0.49097 0.49521 0.49982 0.52143 Eigenvalues --- 0.52609 0.53821 0.55201 0.56321 0.60628 Eigenvalues --- 0.65207 0.66536 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.29661216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81670 0.18330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 -0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 -0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R5 2.66217 0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 0.00000 -0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 -0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 -0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R13 2.50157 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.502428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759355 -1.638977 2.626427 2 9 0 -3.561654 -1.007057 1.755019 3 9 0 -6.954961 -0.903886 -1.475124 4 8 0 -0.769900 0.271083 -1.207604 5 7 0 -2.133231 1.985798 0.761372 6 7 0 1.554916 -1.070613 0.258094 7 7 0 -1.851457 2.695583 -0.352792 8 7 0 -3.721130 3.485801 0.630764 9 7 0 8.609286 0.937834 -1.742072 10 6 0 -1.496751 -0.217841 -0.104315 11 6 0 -0.874030 -1.585062 0.303025 12 6 0 -1.376486 0.793106 1.064130 13 6 0 -2.971580 -0.418587 -0.466099 14 6 0 -0.802562 -2.538078 -0.891392 15 6 0 0.487893 -1.409692 0.913359 16 6 0 -3.934057 -0.797491 0.470311 17 6 0 -3.418291 -0.213252 -1.772518 18 6 0 2.654013 -0.966710 1.078905 19 6 0 -5.274721 -0.967033 0.163327 20 6 0 -4.753364 -0.372523 -2.132680 21 6 0 -3.254801 2.458955 1.323941 22 6 0 2.409501 -1.237983 2.402783 23 6 0 -5.661452 -0.746981 -1.152208 24 6 0 3.940795 -0.572510 0.493111 25 6 0 -2.832379 3.583626 -0.385393 26 6 0 5.137844 -0.647747 1.221909 27 6 0 3.979217 -0.104980 -0.829676 28 6 0 6.340125 -0.258894 0.653030 29 6 0 5.176240 0.285043 -1.410157 30 6 0 6.364372 0.211192 -0.668922 31 6 0 7.601671 0.611529 -1.260590 32 1 0 -1.533387 -2.010647 1.066517 33 1 0 -0.325154 1.061990 1.190504 34 1 0 -1.757295 0.383999 1.998551 35 1 0 -0.132283 -2.136743 -1.652880 36 1 0 -1.793750 -2.675043 -1.331711 37 1 0 -0.426229 -3.513780 -0.573204 38 1 0 -0.982268 1.221385 -1.282199 39 1 0 -2.686455 0.073389 -2.519575 40 1 0 -5.988974 -1.257798 0.924916 41 1 0 -5.090585 -0.211185 -3.150816 42 1 0 -3.680029 2.036079 2.223069 43 1 0 3.092596 -1.213874 3.240481 44 1 0 -2.898029 4.326880 -1.167838 45 1 0 5.136309 -1.024373 2.239813 46 1 0 3.053010 -0.050344 -1.391678 47 1 0 7.262513 -0.321364 1.221405 48 1 0 5.199184 0.648599 -2.432542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548268 4.266692 6.301356 0.000000 5 N 4.998448 3.461922 6.049898 2.945468 0.000000 6 N 2.562217 5.331427 8.686187 3.058299 4.816365 7 N 5.872010 4.590990 6.345200 2.789027 1.350760 8 N 7.093713 4.634129 5.844808 4.735374 2.188262 9 N 9.345863 12.811871 15.675107 9.418033 11.080033 10 C 3.816621 2.888565 5.669376 1.408760 2.451641 11 C 2.840608 3.108971 6.372091 2.395437 3.814015 12 C 3.594109 2.914254 6.359794 2.408574 1.444590 13 C 4.997294 2.372308 4.137749 2.423400 2.826761 14 C 3.952597 4.118265 6.392444 2.827091 4.996775 15 C 1.749533 4.155639 7.833056 2.984213 4.292172 16 C 5.233073 1.353911 3.594705 3.737530 3.327820 17 C 6.231865 3.618590 3.615723 2.750942 3.592743 18 C 2.537025 6.252462 9.942806 4.299237 5.633457 19 C 6.551981 2.338735 2.347705 4.868859 4.352680 20 C 7.392096 4.115459 2.358337 4.139804 4.560955 21 C 5.882428 3.506169 5.730153 4.167761 1.340999 22 C 1.712832 6.010626 10.141151 5.041901 5.807186 23 C 7.503366 3.595658 1.342408 4.996679 4.855740 24 C 3.976172 7.620235 11.077059 5.078851 6.596263 25 C 7.017635 5.117380 6.190393 3.987831 2.087327 26 C 4.703867 8.723220 12.392559 6.453544 7.747011 27 C 4.966418 8.022414 10.982309 4.778951 6.653181 28 C 6.078150 9.990963 13.479776 7.368534 8.766307 29 C 6.285279 9.382891 12.189496 5.949606 7.812584 30 C 6.760079 10.290074 13.390220 7.154831 8.797967 31 C 8.184800 11.676195 14.636872 8.378658 10.037194 32 H 2.797879 2.365395 6.089197 3.310714 4.052714 33 H 3.245498 3.882598 7.411112 2.564031 2.075264 34 H 3.289406 2.291300 6.382852 3.356654 2.058567 35 H 4.399461 4.964931 6.935450 2.530307 5.179551 36 H 4.822721 3.928812 5.458541 3.121430 5.120516 37 H 3.893345 4.640600 7.088678 3.853019 5.911032 38 H 5.147065 4.565509 6.342481 0.976595 2.466825 39 H 6.425508 4.495052 4.501787 2.330994 3.837705 40 H 6.969964 2.577562 2.611240 5.841562 5.041271 41 H 8.344875 5.199833 2.600707 4.762034 5.373815 42 H 5.777271 3.081195 5.748496 4.832554 2.128772 43 H 2.449854 6.821174 11.103442 6.075313 6.610080 44 H 7.960173 6.118364 6.626767 4.580394 3.128487 45 H 4.436770 8.711480 12.649667 6.960330 8.005819 46 H 4.891806 7.387203 10.044649 3.840812 5.973156 47 H 6.782422 10.858983 14.482651 8.412535 9.685795 48 H 7.109026 9.850337 12.290244 6.105158 8.108853 6 7 8 9 10 6 N 0.000000 7 N 5.114763 0.000000 8 N 6.981150 2.255550 0.000000 9 N 7.602543 10.697987 12.812559 0.000000 10 C 3.189237 2.945437 4.382370 10.302904 0.000000 11 C 2.483235 4.439526 5.824693 10.024007 1.556600 12 C 3.565987 2.419232 3.596633 10.373590 1.549755 13 C 4.630201 3.311430 4.124218 11.729640 1.531766 14 C 3.005408 5.364838 6.864555 10.069186 2.546545 15 C 1.297261 4.891726 6.462320 8.861108 2.528830 16 C 5.499860 4.149251 4.291581 12.854627 2.570340 17 C 5.439784 3.596098 4.421592 12.082572 2.544649 18 C 1.375697 5.980085 7.788975 6.859335 4.380600 19 C 6.831080 5.039829 4.739184 14.143010 3.860826 20 C 6.782148 4.582831 4.856829 13.432425 3.839755 21 C 6.060302 2.199273 1.323771 12.347907 3.506549 22 C 2.314740 6.420429 7.939699 7.768613 4.752372 23 C 7.360004 5.196766 4.986009 14.381951 4.326985 24 C 2.448623 6.704190 8.671443 5.391845 5.481753 25 C 6.428404 1.323590 1.353523 11.821696 4.039066 26 C 3.734317 7.906192 9.793727 4.832201 6.779494 27 C 2.827177 6.485934 8.621018 4.832956 5.524954 28 C 4.869608 8.765993 10.735553 3.509668 7.873492 29 C 4.211277 7.504482 9.673335 3.510287 6.818132 30 C 5.062929 8.589062 10.683146 2.592161 7.893042 31 C 6.457495 9.722603 11.834039 1.163439 9.209023 32 H 3.327886 4.925871 5.931866 10.929571 2.141575 33 H 2.991997 2.716614 4.209611 9.404235 2.164986 34 H 4.014453 3.298652 3.917737 11.034718 2.202757 35 H 2.763168 5.291235 7.050380 9.266932 2.818158 36 H 4.039213 5.459418 6.747007 11.020183 2.762708 37 H 3.253468 6.374641 7.829434 10.140200 3.497011 38 H 3.750074 1.947447 4.035886 9.606758 1.929630 39 H 5.197443 3.502581 4.758124 11.355419 2.708079 40 H 7.575617 5.863516 5.266059 15.001428 4.724500 41 H 7.518110 5.173992 5.462917 13.819959 4.711354 42 H 6.396664 3.227023 2.153791 12.959774 3.906862 43 H 3.358514 7.255283 8.678965 7.738835 5.765574 44 H 7.141074 2.102556 2.149391 12.009733 4.873310 45 H 4.093375 8.329979 10.069009 5.636243 7.081166 46 H 2.450914 5.716047 7.904655 5.654333 4.731351 47 H 5.836609 9.728541 11.639750 3.490212 8.859625 48 H 4.845193 7.630665 9.849140 3.491304 7.141912 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905156 3.062312 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832772 4.486058 17 C 3.558512 3.637073 1.395867 3.608772 4.889139 18 C 3.664892 4.397965 5.859588 4.277754 2.217141 19 C 4.446073 4.371015 2.449781 4.856009 5.828054 20 C 4.738369 4.793911 2.440157 4.673249 6.150191 21 C 4.802542 2.524009 3.400691 5.990952 5.398403 22 C 3.912930 4.500113 6.152880 4.781129 2.437303 23 C 5.073411 5.064085 2.795353 5.185062 6.520751 24 C 4.923812 5.519460 6.980308 5.317870 3.577711 25 C 5.569954 3.465219 4.005446 6.469270 6.135486 26 C 6.153497 6.673638 8.286413 6.582387 4.722055 27 C 5.198813 5.751227 6.967361 5.365556 4.114583 28 C 7.343381 7.798832 9.380075 7.654926 5.969985 29 C 6.560339 7.022709 8.232455 6.632134 5.500132 30 C 7.521015 7.953803 9.359368 7.679383 6.297927 31 C 8.894234 9.276022 10.652980 8.982620 7.708257 32 H 1.094894 2.808140 2.636658 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186013 2.616689 34 H 2.744480 1.088819 2.862364 4.219220 3.071780 35 H 2.163354 4.184997 3.524502 1.090966 2.738395 36 H 2.169402 4.235826 2.688525 1.093203 3.441997 37 H 2.165237 4.704584 4.008803 1.093099 2.733619 38 H 3.225026 2.417454 2.704235 3.783991 3.728861 39 H 3.741981 3.882905 2.130752 3.608295 4.905206 40 H 5.162994 5.049816 3.426933 5.642425 6.478658 41 H 5.621023 5.706917 3.426500 5.376483 7.005237 42 H 4.967179 2.862592 3.709300 6.237195 5.564193 43 H 4.949803 5.360706 7.151604 5.830793 3.498331 44 H 6.419585 4.447958 4.797635 7.182970 6.978833 45 H 6.339534 6.863087 8.568944 6.882292 4.849301 46 H 4.544119 5.134474 6.106388 4.615684 3.706865 47 H 8.285148 8.712008 10.372742 8.626887 6.868394 48 H 7.025417 7.448961 8.471551 6.967855 6.134157 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618284 6.750644 0.000000 19 C 1.385772 2.786039 7.981423 0.000000 20 C 2.761779 1.391942 8.095466 2.428354 0.000000 21 C 3.434313 4.093346 6.834420 4.143005 4.712874 22 C 6.645992 7.241987 1.373327 8.008486 8.522094 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878097 7.708326 1.467772 9.229850 9.084226 25 C 4.597837 4.084568 7.276691 5.193710 4.732263 26 C 9.104213 9.075397 2.508307 10.471105 10.448206 27 C 8.049189 7.458137 2.478190 9.346901 8.833311 28 C 10.289911 10.055449 3.777538 11.646713 11.438470 29 C 9.365124 8.616587 3.758184 10.642656 9.977548 30 C 10.410232 9.853861 4.267214 11.728143 11.228863 31 C 11.749654 11.062635 5.695910 13.050704 12.424805 32 H 2.755072 3.852741 4.315585 3.987789 4.825615 33 H 4.123169 4.469144 3.606039 5.447040 5.719303 34 H 2.910279 4.163722 4.704233 4.191136 5.159052 35 H 4.555767 3.809459 4.073706 5.577768 4.969614 36 H 3.369481 2.982258 5.339669 4.155671 3.834380 37 H 4.557632 4.613489 4.324918 5.525964 5.569880 38 H 3.982487 2.869287 4.856450 5.030295 4.181510 39 H 3.354752 1.084362 6.523149 3.870344 2.149567 40 H 2.154353 3.869837 8.649259 1.083845 3.414577 41 H 3.846281 2.167089 8.856645 3.404227 1.084597 42 H 3.341528 4.592681 7.102531 3.975457 5.091754 43 H 7.564460 8.277866 2.219427 8.918621 9.546613 44 H 5.478691 4.609676 7.993443 5.953669 5.143693 45 H 9.244141 9.483560 2.740953 10.616243 10.832785 46 H 7.269410 6.484544 2.665090 8.521118 7.848080 47 H 11.231830 11.093009 4.655647 12.598359 12.475328 48 H 9.691946 8.685580 4.627891 10.911072 10.009287 21 22 23 24 25 21 C 0.000000 22 C 6.849493 0.000000 23 C 4.711827 8.832855 0.000000 24 C 7.852175 2.536644 9.743749 0.000000 25 C 2.089294 7.648474 5.229323 7.995068 0.000000 26 C 8.949776 3.030956 11.057625 1.403473 9.165828 27 C 7.971377 3.767824 9.667404 1.403505 7.758934 28 C 9.994970 4.412488 12.146397 2.425018 9.998906 29 C 9.125986 4.951057 10.889774 2.425727 8.721741 30 C 10.077322 5.213107 12.073612 2.799685 9.799691 31 C 11.311753 6.618128 13.332956 4.228407 10.884334 32 H 4.796547 4.234263 4.853917 5.688910 5.923792 33 H 3.248407 3.773305 6.102193 4.621284 3.889509 34 H 2.646330 4.489590 5.142844 5.970719 4.132385 35 H 6.303334 4.869994 5.723095 4.862311 6.451331 36 H 5.961970 5.803353 4.325363 6.374607 6.414453 37 H 6.875575 4.698629 5.949621 5.372056 7.496533 38 H 3.672594 5.579577 5.078004 5.532298 3.131670 39 H 4.559228 7.205420 3.375397 7.308481 4.110693 40 H 4.631326 8.527536 2.163943 9.962750 5.926246 41 H 5.524781 9.388720 2.146486 9.745490 5.210341 42 H 1.080774 6.916224 4.802495 8.238595 3.149204 43 H 7.579725 1.081174 9.805461 2.945986 8.442056 44 H 3.134549 8.478615 5.777613 8.575097 1.081183 45 H 9.131435 2.740013 11.321413 2.164348 9.572113 46 H 7.311610 4.027719 8.745541 2.147847 6.989718 47 H 10.879089 5.078146 13.147017 3.409883 10.942467 48 H 9.426474 5.892528 11.024532 3.410879 8.792679 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792130 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717395 3.717693 2.451750 2.451872 1.428723 32 H 6.810797 6.133182 8.076620 7.511537 8.385876 33 H 5.724380 4.895974 6.816124 6.134527 6.995076 34 H 7.015028 6.414479 8.233587 7.726771 8.550249 35 H 6.185124 4.659417 7.122893 5.839896 6.977643 36 H 7.660150 6.339117 8.714177 7.572913 8.678974 37 H 6.511181 5.576168 7.607987 6.820498 7.745762 38 H 6.871679 5.155614 7.717109 6.230596 7.441083 39 H 8.702781 6.878863 9.573661 7.943398 9.239122 40 H 11.147486 10.186875 12.372486 11.510644 12.542066 41 H 11.132478 9.362707 12.047101 10.425153 11.728352 42 H 9.271468 8.518652 10.398817 9.731390 10.610552 43 H 2.928851 4.310676 4.260673 5.311945 5.293276 44 H 9.748490 8.188544 10.473222 9.032662 10.147901 45 H 1.085346 3.406744 2.133778 3.877943 3.390501 46 H 3.396213 1.084754 3.876783 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309352 3.303982 0.000000 34 H 9.912820 2.579370 1.778662 0.000000 35 H 8.217113 3.061716 4.284148 4.725225 0.000000 36 H 9.953921 2.502141 4.741704 4.522136 1.775777 37 H 9.051952 2.484732 4.904951 4.855753 1.774354 38 H 8.605602 4.033140 2.563487 3.473500 3.483806 39 H 10.378833 4.304977 4.507523 4.623125 3.487067 40 H 13.891597 4.520961 6.126240 4.664258 6.458979 41 H 12.858583 5.803242 6.570949 6.162877 5.525970 42 H 11.892938 4.724582 3.642832 2.544933 6.709838 43 H 6.627480 5.173073 4.589442 5.255191 5.932665 44 H 11.138049 6.857028 4.779223 5.183976 7.047201 45 H 4.583340 6.843552 5.939826 7.040135 6.644433 46 H 4.598432 5.560624 4.395104 5.900961 3.816724 47 H 2.673128 8.957987 7.712802 9.080662 8.138804 48 H 2.673348 8.040056 6.619340 8.252102 6.065521 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980340 4.820128 0.000000 39 H 3.124392 4.665272 2.398593 0.000000 40 H 4.969996 6.186918 6.007064 4.954111 0.000000 41 H 4.499874 6.269564 4.735215 2.501857 4.302801 42 H 6.195901 7.014791 4.497615 5.228003 4.226826 43 H 6.849549 5.675903 6.556648 8.260310 9.372230 44 H 7.090361 8.242532 3.650660 4.468125 6.717306 45 H 7.969078 6.712081 7.408439 9.222391 11.205149 46 H 5.512142 4.976985 4.232345 5.850549 9.411803 47 H 9.699180 8.516389 8.753543 10.636387 13.287842 48 H 7.820457 7.240704 6.313614 7.907069 11.835614 41 42 43 44 45 41 H 0.000000 42 H 5.993205 0.000000 43 H 10.431611 7.580618 0.000000 44 H 5.416044 4.166239 9.274741 0.000000 45 H 11.589198 9.332441 2.283421 10.237118 0.000000 46 H 8.332981 7.921702 4.776219 7.390877 4.298440 47 H 13.104483 11.238331 4.718204 11.425904 2.460106 48 H 10.350579 10.121276 6.331643 8.982989 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865685 0.0628655 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6250712660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5707921982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1686. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001066 -0.000001649 -0.000001237 2 9 0.000000687 -0.000001012 0.000000891 3 9 -0.000000645 0.000000909 0.000002304 4 8 -0.000000561 0.000000629 0.000000398 5 7 0.000000210 -0.000000432 0.000002242 6 7 0.000000026 -0.000000277 -0.000001156 7 7 0.000000039 0.000000280 0.000002313 8 7 0.000000405 -0.000000306 0.000003676 9 7 -0.000000684 0.000000967 -0.000002931 10 6 -0.000000025 0.000000017 0.000000628 11 6 0.000000154 -0.000000210 -0.000000577 12 6 0.000000490 -0.000000653 0.000001011 13 6 -0.000000125 0.000000299 0.000000921 14 6 -0.000000383 0.000000518 -0.000001136 15 6 0.000000424 -0.000000450 -0.000001100 16 6 0.000000228 -0.000000301 0.000001226 17 6 -0.000000741 0.000001084 0.000001245 18 6 0.000000444 -0.000000664 -0.000001625 19 6 -0.000000008 -0.000000064 0.000001553 20 6 -0.000000870 0.000001272 0.000001751 21 6 0.000000555 -0.000000772 0.000002679 22 6 0.000000976 -0.000001441 -0.000001665 23 6 -0.000000359 0.000000730 0.000001914 24 6 0.000000207 -0.000000359 -0.000001930 25 6 -0.000000299 0.000000145 0.000003334 26 6 0.000000591 -0.000000775 -0.000002440 27 6 -0.000000330 0.000000490 -0.000001730 28 6 0.000000246 -0.000000433 -0.000002795 29 6 -0.000000453 0.000000778 -0.000001823 30 6 -0.000000190 0.000000375 -0.000002500 31 6 -0.000000665 0.000000618 -0.000002623 32 1 0.000000445 -0.000000653 -0.000000547 33 1 0.000000482 -0.000000693 0.000000789 34 1 0.000000803 -0.000001180 0.000000959 35 1 -0.000000675 0.000000972 -0.000001188 36 1 -0.000000553 0.000000782 -0.000000830 37 1 -0.000000245 0.000000330 -0.000001903 38 1 -0.000000487 0.000000799 0.000001145 39 1 -0.000000985 0.000001502 0.000001181 40 1 0.000000400 -0.000000521 0.000001741 41 1 -0.000001276 0.000001890 0.000001978 42 1 0.000000924 -0.000001283 0.000002736 43 1 0.000001355 -0.000001944 -0.000001954 44 1 -0.000000425 0.000000690 0.000003780 45 1 0.000000904 -0.000001399 -0.000002656 46 1 -0.000000555 0.000000800 -0.000001242 47 1 0.000000487 -0.000000808 -0.000003110 48 1 -0.000001008 0.000001402 -0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003780 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000034 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -1.18D-11 DEPred=-3.50D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 2.69D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00282 0.00366 0.00377 0.00605 Eigenvalues --- 0.00758 0.01019 0.01268 0.01413 0.01516 Eigenvalues --- 0.01818 0.01873 0.01889 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02153 0.02164 0.02169 Eigenvalues --- 0.02179 0.02196 0.02198 0.02203 0.02220 Eigenvalues --- 0.02224 0.02242 0.02245 0.02254 0.02266 Eigenvalues --- 0.02434 0.02480 0.02512 0.02778 0.04049 Eigenvalues --- 0.04858 0.05140 0.05240 0.05609 0.05637 Eigenvalues --- 0.05687 0.05770 0.06052 0.06672 0.06727 Eigenvalues --- 0.07828 0.08096 0.08478 0.09191 0.12680 Eigenvalues --- 0.14573 0.15371 0.15919 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16106 0.16195 0.16471 0.17033 Eigenvalues --- 0.17363 0.19381 0.20532 0.21857 0.22185 Eigenvalues --- 0.22620 0.22792 0.23355 0.23925 0.24038 Eigenvalues --- 0.24539 0.24677 0.24842 0.24995 0.25004 Eigenvalues --- 0.25238 0.25333 0.25861 0.26427 0.27724 Eigenvalues --- 0.28006 0.28759 0.29692 0.31284 0.32087 Eigenvalues --- 0.32628 0.33669 0.34195 0.34439 0.34452 Eigenvalues --- 0.34598 0.34606 0.34866 0.35127 0.35342 Eigenvalues --- 0.35357 0.35424 0.35433 0.35510 0.35529 Eigenvalues --- 0.35575 0.35893 0.35930 0.35989 0.36399 Eigenvalues --- 0.36824 0.40964 0.41563 0.42314 0.42749 Eigenvalues --- 0.42942 0.44564 0.44772 0.45172 0.45922 Eigenvalues --- 0.46528 0.46637 0.47108 0.47436 0.47608 Eigenvalues --- 0.48563 0.49088 0.49501 0.49998 0.52127 Eigenvalues --- 0.52619 0.53806 0.55176 0.56315 0.60563 Eigenvalues --- 0.65187 0.66606 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.91304924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44562488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 -0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 -0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 -0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A27 2.14272 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 -0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A40 2.04583 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0.00000 2.10917 A59 2.25236 -0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A63 2.12481 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 A65 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 0.00000 0.00000 0.00000 0.00000 2.00385 A67 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A70 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A79 2.10240 -0.00000 0.00000 -0.00000 -0.00000 2.10240 A80 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A81 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A82 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A83 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D1 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D2 -3.12545 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D3 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D4 3.12594 -0.00000 0.00000 -0.00001 -0.00001 3.12593 D5 -2.85154 -0.00000 0.00000 0.00000 0.00000 -2.85153 D6 -0.76711 0.00000 0.00000 0.00001 0.00001 -0.76711 D7 1.34337 0.00000 0.00000 0.00001 0.00001 1.34338 D8 3.00549 -0.00000 0.00000 0.00000 0.00000 3.00549 D9 0.01354 -0.00000 0.00000 -0.00000 -0.00000 0.01353 D10 -1.01276 -0.00000 0.00000 -0.00000 -0.00000 -1.01276 D11 1.06649 0.00000 0.00000 -0.00000 -0.00000 1.06649 D12 3.13481 -0.00000 0.00000 -0.00000 -0.00000 3.13481 D13 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 D14 -2.25925 0.00000 0.00000 0.00000 0.00000 -2.25925 D15 -0.19093 -0.00000 0.00000 0.00000 0.00000 -0.19093 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D18 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D19 0.15670 0.00000 0.00000 -0.00000 -0.00000 0.15670 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.12587 0.00000 0.00000 0.00000 0.00000 3.12587 D22 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12747 0.00000 0.00000 0.00000 0.00000 -3.12746 D24 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00225 D25 3.13217 -0.00000 0.00000 0.00000 0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00000 0.00000 0.01796 D27 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13923 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0.00000 -0.00000 -0.00000 1.20744 D48 -3.05444 -0.00000 0.00000 0.00000 0.00000 -3.05443 D49 0.07666 -0.00000 0.00000 -0.00000 -0.00000 0.07666 D50 1.15854 0.00000 0.00000 0.00000 0.00000 1.15855 D51 -1.99354 0.00000 0.00000 0.00000 0.00000 -1.99354 D52 -0.95289 -0.00000 0.00000 0.00000 0.00000 -0.95289 D53 2.17821 -0.00000 0.00000 -0.00000 -0.00000 2.17821 D54 1.11591 0.00000 0.00000 -0.00000 -0.00000 1.11591 D55 -0.98242 0.00000 0.00000 0.00000 0.00000 -0.98242 D56 -3.07516 0.00000 0.00000 -0.00000 -0.00000 -3.07516 D57 -1.05263 -0.00000 0.00000 -0.00000 -0.00000 -1.05263 D58 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D59 1.03948 -0.00000 0.00000 -0.00000 -0.00000 1.03948 D60 -3.12146 0.00000 0.00000 -0.00000 -0.00000 -3.12146 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02935 0.00000 0.00000 -0.00000 -0.00000 -1.02935 D63 1.88063 0.00000 0.00000 0.00002 0.00002 1.88064 D64 -1.24872 0.00000 0.00000 0.00001 0.00001 -1.24871 D65 -2.23697 0.00000 0.00000 0.00002 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-0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00309 -0.00000 0.00000 0.00000 0.00000 0.00309 D86 -3.12609 0.00000 0.00000 0.00001 0.00001 -3.12609 D87 3.13018 -0.00000 0.00000 -0.00000 -0.00000 3.13017 D88 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D89 -2.96551 0.00000 0.00000 0.00004 0.00004 -2.96546 D90 0.17827 0.00000 0.00000 0.00004 0.00004 0.17832 D91 0.19114 0.00000 0.00000 0.00005 0.00005 0.19118 D92 -2.94827 0.00000 0.00000 0.00005 0.00005 -2.94822 D93 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D97 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D101 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D102 0.02318 0.00000 0.00000 0.00001 0.00001 0.02319 D103 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13302 D106 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D107 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D108 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13872 D109 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12456 0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D115 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D117 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 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 0.000036 0.000004 NO Predicted change in Energy=-9.730017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638998 2.626428 2 9 0 -3.561650 -1.007040 1.755029 3 9 0 -6.954969 -0.903882 -1.475101 4 8 0 -0.769904 0.271060 -1.207619 5 7 0 -2.133215 1.985800 0.761349 6 7 0 1.554912 -1.070618 0.258097 7 7 0 -1.851439 2.695576 -0.352822 8 7 0 -3.721102 3.485815 0.630735 9 7 0 8.609273 0.937882 -1.742053 10 6 0 -1.496751 -0.217850 -0.104321 11 6 0 -0.874033 -1.585071 0.303029 12 6 0 -1.376476 0.793106 1.064114 13 6 0 -2.971582 -0.418593 -0.466096 14 6 0 -0.802569 -2.538095 -0.891382 15 6 0 0.487890 -1.409701 0.913362 16 6 0 -3.934056 -0.797484 0.470321 17 6 0 -3.418297 -0.213269 -1.772516 18 6 0 2.654010 -0.966719 1.078907 19 6 0 -5.274723 -0.967022 0.163344 20 6 0 -4.753372 -0.372536 -2.132670 21 6 0 -3.254779 2.458970 1.323918 22 6 0 2.409501 -1.238000 2.402784 23 6 0 -5.661458 -0.746981 -1.152191 24 6 0 3.940790 -0.572511 0.493114 25 6 0 -2.832355 3.583625 -0.385427 26 6 0 5.137847 -0.647799 1.221895 27 6 0 3.979202 -0.104919 -0.829652 28 6 0 6.340126 -0.258934 0.653019 29 6 0 5.176223 0.285117 -1.410128 30 6 0 6.364363 0.211215 -0.668910 31 6 0 7.601659 0.611566 -1.260574 32 1 0 -1.533391 -2.010648 1.066524 33 1 0 -0.325142 1.061986 1.190483 34 1 0 -1.757284 0.384010 1.998540 35 1 0 -0.132290 -2.136768 -1.652872 36 1 0 -1.793758 -2.675060 -1.331699 37 1 0 -0.426239 -3.513796 -0.573187 38 1 0 -0.982264 1.221363 -1.282219 39 1 0 -2.686462 0.073362 -2.519578 40 1 0 -5.988974 -1.257776 0.924939 41 1 0 -5.090596 -0.211206 -3.150807 42 1 0 -3.680008 2.036105 2.223050 43 1 0 3.092598 -1.213891 3.240480 44 1 0 -2.898002 4.326873 -1.167878 45 1 0 5.136319 -1.024478 2.239778 46 1 0 3.052989 -0.050245 -1.391640 47 1 0 7.262520 -0.321444 1.221380 48 1 0 5.199159 0.648722 -2.432495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548282 4.266693 6.301355 0.000000 5 N 4.998465 3.461924 6.049900 2.945469 0.000000 6 N 2.562217 5.331422 8.686188 3.058299 4.816351 7 N 5.872027 4.590993 6.345205 2.789027 1.350760 8 N 7.093730 4.634135 5.844817 4.735374 2.188262 9 N 9.345861 12.811856 15.675107 9.418027 11.079991 10 C 3.816630 2.888566 5.669376 1.408760 2.451642 11 C 2.840607 3.108973 6.372091 2.395437 3.814016 12 C 3.594125 2.914254 6.359794 2.408575 1.444590 13 C 4.997298 2.372309 4.137749 2.423399 2.826763 14 C 3.952591 4.118270 6.392449 2.827088 4.996776 15 C 1.749533 4.155637 7.833056 2.984218 4.292171 16 C 5.233074 1.353911 3.594705 3.737530 3.327822 17 C 6.231869 3.618591 3.615723 2.750940 3.592744 18 C 2.537025 6.252456 9.942806 4.299242 5.633448 19 C 6.551980 2.338735 2.347705 4.868858 4.352682 20 C 7.392098 4.115459 2.358337 4.139802 4.560956 21 C 5.882444 3.506173 5.730156 4.167761 1.340999 22 C 1.712832 6.010622 10.141150 5.041912 5.807191 23 C 7.503367 3.595658 1.342408 4.996677 4.855742 24 C 3.976172 7.620226 11.077059 5.078852 6.596244 25 C 7.017652 5.117384 6.190400 3.987830 2.087327 26 C 4.703867 8.723218 12.392561 6.453553 7.747018 27 C 4.966416 8.022397 10.982306 4.778936 6.653122 28 C 6.078150 9.990958 13.479778 7.368540 8.766303 29 C 6.285277 9.382873 12.189494 5.949591 7.812523 30 C 6.760077 10.290061 13.390220 7.154827 8.797933 31 C 8.184798 11.676182 14.636872 8.378652 10.037154 32 H 2.797877 2.365397 6.089195 3.310714 4.052718 33 H 3.245518 3.882598 7.411112 2.564034 2.075263 34 H 3.289420 2.291299 6.382850 3.356655 2.058567 35 H 4.399456 4.964936 6.935457 2.530303 5.179549 36 H 4.822715 3.928821 5.458548 3.121425 5.120518 37 H 3.893333 4.640606 7.088683 3.853017 5.911033 38 H 5.147079 4.565511 6.342482 0.976595 2.466824 39 H 6.425513 4.495052 4.501787 2.330991 3.837705 40 H 6.969961 2.577561 2.611241 5.841561 5.041273 41 H 8.344877 5.199833 2.600707 4.762032 5.373817 42 H 5.777287 3.081198 5.748498 4.832554 2.128772 43 H 2.449855 6.821170 11.103441 6.075325 6.610086 44 H 7.960190 6.118369 6.626777 4.580393 3.128487 45 H 4.436771 8.711483 12.649669 6.960347 8.005851 46 H 4.891804 7.387180 10.044645 3.840782 5.973068 47 H 6.782422 10.858982 14.482653 8.412546 9.685806 48 H 7.109023 9.850314 12.290241 6.105134 8.108768 6 7 8 9 10 6 N 0.000000 7 N 5.114750 0.000000 8 N 6.981137 2.255550 0.000000 9 N 7.602544 10.697940 12.812503 0.000000 10 C 3.189233 2.945438 4.382372 10.302892 0.000000 11 C 2.483235 4.439527 5.824696 10.024008 1.556600 12 C 3.565974 2.419232 3.596633 10.373558 1.549755 13 C 4.630199 3.311435 4.124224 11.729633 1.531766 14 C 3.005413 5.364838 6.864559 10.069202 2.546545 15 C 1.297261 4.891725 6.462319 8.861108 2.528831 16 C 5.499856 4.149256 4.291588 12.854618 2.570340 17 C 5.439784 3.596103 4.421598 12.082571 2.544649 18 C 1.375696 5.980077 7.788965 6.859335 4.380599 19 C 6.831078 5.039834 4.739193 14.143003 3.860826 20 C 6.782149 4.582837 4.856837 13.432426 3.839755 21 C 6.060289 2.199273 1.323771 12.347858 3.506550 22 C 2.314740 6.420435 7.939703 7.768610 4.752376 23 C 7.360004 5.196771 4.986017 14.381949 4.326985 24 C 2.448623 6.704171 8.671421 5.391845 5.481748 25 C 6.428391 1.323590 1.353523 11.821642 4.039068 26 C 3.734314 7.906200 9.793733 4.832201 6.779497 27 C 2.827181 6.485870 8.620951 4.832956 5.524936 28 C 4.869606 8.765989 10.735546 3.509668 7.873492 29 C 4.211280 7.504414 9.673261 3.510286 6.818114 30 C 5.062930 8.589025 10.683103 2.592161 7.893033 31 C 6.457496 9.722560 11.833989 1.163439 9.209013 32 H 3.327887 4.925874 5.931871 10.929573 2.141575 33 H 2.991981 2.716613 4.209610 9.404197 2.164986 34 H 4.014441 3.298652 3.917737 11.034687 2.202757 35 H 2.763174 5.291233 7.050381 9.266949 2.818157 36 H 4.039217 5.459419 6.747014 11.020199 2.762707 37 H 3.253476 6.374641 7.829439 10.140224 3.497012 38 H 3.750068 1.947446 4.035886 9.606736 1.929631 39 H 5.197444 3.502585 4.758129 11.355421 2.708078 40 H 7.575614 5.863520 5.266067 15.001419 4.724500 41 H 7.518111 5.173997 5.462924 13.819964 4.711354 42 H 6.396652 3.227024 2.153791 12.959728 3.906864 43 H 3.358513 7.255290 8.678969 7.738828 5.765579 44 H 7.141061 2.102556 2.149391 12.009675 4.873312 45 H 4.093368 8.330013 10.069045 5.636244 7.081176 46 H 2.450923 5.715949 7.904557 5.654333 4.731322 47 H 5.836606 9.728554 11.639761 3.490212 8.859630 48 H 4.845199 7.630569 9.849037 3.491303 7.141887 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905155 3.062315 0.000000 15 C 1.502696 2.889800 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832776 4.486057 17 C 3.558512 3.637073 1.395867 3.608774 4.889140 18 C 3.664892 4.397957 5.859587 4.277757 2.217141 19 C 4.446074 4.371015 2.449781 4.856015 5.828053 20 C 4.738369 4.793911 2.440157 4.673252 6.150191 21 C 4.802544 2.524009 3.400694 5.990955 5.398402 22 C 3.912931 4.500117 6.152882 4.781127 2.437304 23 C 5.073411 5.064084 2.795353 5.185066 6.520751 24 C 4.923812 5.519444 6.980305 5.317876 3.577711 25 C 5.569956 3.465219 4.005451 6.469272 6.135485 26 C 6.153494 6.673642 8.286415 6.582378 4.722053 27 C 5.198818 5.751181 6.967350 5.365585 4.114585 28 C 7.343379 7.798829 9.380075 7.654923 5.969984 29 C 6.560343 7.022662 8.232444 6.632163 5.500134 30 C 7.521016 7.953776 9.359362 7.679396 6.297927 31 C 8.894235 9.275992 10.652974 8.982635 7.708257 32 H 1.094894 2.808143 2.636656 2.155388 2.114279 33 H 2.845306 1.092505 3.455433 4.186010 2.616687 34 H 2.744480 1.088819 2.862363 4.219221 3.071778 35 H 2.163354 4.184994 3.524505 1.090966 2.738395 36 H 2.169402 4.235827 2.688528 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704237 3.783989 3.728863 39 H 3.741979 3.882904 2.130751 3.608294 4.905208 40 H 5.162995 5.049815 3.426932 5.642432 6.478656 41 H 5.621023 5.706917 3.426500 5.376485 7.005239 42 H 4.967182 2.862593 3.709302 6.237199 5.564192 43 H 4.949803 5.360711 7.151607 5.830791 3.498331 44 H 6.419587 4.447958 4.797641 7.182971 6.978832 45 H 6.339526 6.863111 8.568950 6.882267 4.849296 46 H 4.544127 5.134406 6.106371 4.615733 3.706870 47 H 8.285145 8.712015 10.372746 8.626875 6.868391 48 H 7.025424 7.448899 8.471534 6.967897 6.134160 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618281 6.750646 0.000000 19 C 1.385772 2.786039 7.981420 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434317 4.093348 6.834411 4.143009 4.712877 22 C 6.645990 7.241991 1.373327 8.008484 8.522096 23 C 2.370446 2.387765 8.612380 1.388746 1.387864 24 C 7.878092 7.708327 1.467772 9.229846 9.084228 25 C 4.597843 4.084574 7.276682 5.193717 4.732270 26 C 9.104213 9.075402 2.508306 10.471105 10.448210 27 C 8.049176 7.458132 2.478190 9.346892 8.833308 28 C 10.289909 10.055453 3.777537 11.646711 11.438473 29 C 9.365111 8.616583 3.758183 10.642647 9.977547 30 C 10.410224 9.853861 4.267214 11.728138 11.228865 31 C 11.749645 11.062635 5.695909 13.050697 12.424807 32 H 2.755071 3.852738 4.315585 3.987788 4.825612 33 H 4.123169 4.469144 3.606028 5.447040 5.719303 34 H 2.910278 4.163721 4.704223 4.191134 5.159051 35 H 4.555772 3.809463 4.073708 5.577774 4.969620 36 H 3.369488 2.982259 5.339671 4.155680 3.834383 37 H 4.557636 4.613490 4.324922 5.525970 5.569882 38 H 3.982489 2.869289 4.856450 5.030297 4.181512 39 H 3.354752 1.084362 6.523152 3.870344 2.149567 40 H 2.154353 3.869837 8.649255 1.083845 3.414577 41 H 3.846281 2.167089 8.856648 3.404227 1.084597 42 H 3.341531 4.592682 7.102521 3.975460 5.091755 43 H 7.564459 8.277870 2.219426 8.918619 9.546615 44 H 5.478698 4.609683 7.993435 5.953678 5.143702 45 H 9.244145 9.483566 2.740951 10.616246 10.832789 46 H 7.269392 6.484535 2.665091 8.521106 7.848074 47 H 11.231831 11.093015 4.655646 12.598360 12.475333 48 H 9.691929 8.685572 4.627891 10.911060 10.009283 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711830 8.832855 0.000000 24 C 7.852154 2.536643 9.743748 0.000000 25 C 2.089294 7.648479 5.229330 7.995047 0.000000 26 C 8.949781 3.030958 11.057626 1.403472 9.165836 27 C 7.971315 3.767820 9.667399 1.403505 7.758866 28 C 9.994964 4.412488 12.146398 2.425018 9.998901 29 C 9.125921 4.951053 10.889770 2.425726 8.721667 30 C 10.077284 5.213105 12.073611 2.799685 9.799649 31 C 11.311708 6.618125 13.332954 4.228407 10.884285 32 H 4.796552 4.234262 4.853915 5.688910 5.923796 33 H 3.248406 3.773311 6.102193 4.621263 3.889508 34 H 2.646330 4.489591 5.142842 5.970703 4.132385 35 H 6.303334 4.869993 5.723101 4.862318 6.451330 36 H 5.961976 5.803352 4.325370 6.374613 6.414457 37 H 6.875579 4.698624 5.949625 5.372066 7.496534 38 H 3.672594 5.579586 5.078006 5.532291 3.131669 39 H 4.559229 7.205426 3.375397 7.308484 4.110697 40 H 4.631329 8.527532 2.163943 9.962745 5.926253 41 H 5.524783 9.388724 2.146486 9.745493 5.210348 42 H 1.080774 6.916226 4.802496 8.238575 3.149204 43 H 7.579730 1.081174 9.805460 2.945983 8.442062 44 H 3.134549 8.478621 5.777623 8.575076 1.081183 45 H 9.131469 2.740017 11.321415 2.164348 9.572150 46 H 7.311521 4.027715 8.745534 2.147847 6.989616 47 H 10.879099 5.078148 13.147020 3.409883 10.942481 48 H 9.426383 5.892523 11.024526 3.410878 8.792574 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810794 6.133186 8.076618 7.511542 8.385877 33 H 5.724386 4.895915 6.816120 6.134469 6.995043 34 H 7.015030 6.414437 8.233581 7.726728 8.550223 35 H 6.185115 4.659450 7.122890 5.839928 6.977658 36 H 7.660141 6.339144 8.714174 7.572941 8.678987 37 H 6.511167 5.576211 7.607982 6.820541 7.745782 38 H 6.871689 5.155578 7.717112 6.230560 7.441067 39 H 8.702787 6.878860 9.573667 7.943396 9.239124 40 H 11.147484 10.186865 12.372483 11.510634 12.542059 41 H 11.132483 9.362708 12.047107 10.425156 11.728357 42 H 9.271473 8.518595 10.398811 9.731329 10.610516 43 H 2.928855 4.310668 4.260673 5.311937 5.293270 44 H 9.748499 8.188474 10.473218 9.032584 10.147857 45 H 1.085346 3.406744 2.133779 3.877943 3.390502 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309316 3.303984 0.000000 34 H 9.912791 2.579374 1.778662 0.000000 35 H 8.217129 3.061716 4.284143 4.725224 0.000000 36 H 9.953935 2.502141 4.741703 4.522138 1.775778 37 H 9.051975 2.484732 4.904950 4.855755 1.774354 38 H 8.605583 4.033141 2.563487 3.473499 3.483802 39 H 10.378834 4.304974 4.507523 4.623123 3.487069 40 H 13.891588 4.520960 6.126239 4.664256 6.458985 41 H 12.858588 5.803239 6.570949 6.162875 5.525975 42 H 11.892895 4.724588 3.642833 2.544934 6.709839 43 H 6.627474 5.173073 4.589449 5.255193 5.932664 44 H 11.137997 6.857032 4.779222 5.183976 7.047200 45 H 4.583340 6.843544 5.939857 7.040156 6.644408 46 H 4.598432 5.560632 4.395017 5.900900 3.816781 47 H 2.673129 8.957983 7.712811 9.080667 8.138793 48 H 2.673347 8.040063 6.619264 8.252045 6.065568 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980337 4.820126 0.000000 39 H 3.124389 4.665271 2.398595 0.000000 40 H 4.970006 6.186925 6.007065 4.954111 0.000000 41 H 4.499875 6.269566 4.735216 2.501857 4.302801 42 H 6.195907 7.014796 4.497615 5.228003 4.226828 43 H 6.849548 5.675899 6.556658 8.260316 9.372225 44 H 7.090364 8.242534 3.650660 4.468131 6.717314 45 H 7.969055 6.712043 7.408462 9.222398 11.205149 46 H 5.512186 4.977055 4.232283 5.850540 9.411789 47 H 9.699170 8.516372 8.753555 10.636395 13.287840 48 H 7.820497 7.240765 6.313560 7.907063 11.835600 41 42 43 44 45 41 H 0.000000 42 H 5.993206 0.000000 43 H 10.431615 7.580621 0.000000 44 H 5.416054 4.166238 9.274749 0.000000 45 H 11.589203 9.332473 2.283435 10.237157 0.000000 46 H 8.332980 7.921621 4.776209 7.390772 4.298440 47 H 13.104490 11.238340 4.718207 11.425918 2.460107 48 H 10.350581 10.121192 6.331633 8.982876 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865680 0.0628658 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6252115960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709325516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3396 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2707 1518. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001040 -0.000001448 -0.000001216 2 9 0.000000742 -0.000001040 0.000000841 3 9 -0.000000527 0.000000916 0.000002346 4 8 -0.000000360 0.000000755 0.000000608 5 7 0.000000405 -0.000000511 0.000002096 6 7 0.000000102 -0.000000056 -0.000001283 7 7 -0.000000225 0.000000116 0.000002266 8 7 0.000000129 -0.000000602 0.000003560 9 7 -0.000000654 0.000000967 -0.000002946 10 6 -0.000000026 0.000000096 0.000000399 11 6 0.000000078 -0.000000152 -0.000000517 12 6 0.000000435 -0.000000663 0.000001091 13 6 -0.000000264 0.000000277 0.000001051 14 6 -0.000000356 0.000000515 -0.000001215 15 6 0.000000401 -0.000000688 -0.000001013 16 6 0.000000156 -0.000000243 0.000001136 17 6 -0.000000729 0.000001052 0.000001294 18 6 0.000000390 -0.000000693 -0.000001664 19 6 0.000000196 -0.000000086 0.000001706 20 6 -0.000000797 0.000001315 0.000001736 21 6 0.000000561 -0.000000657 0.000002869 22 6 0.000000993 -0.000001530 -0.000001697 23 6 -0.000000630 0.000000692 0.000001803 24 6 0.000000213 -0.000000300 -0.000001885 25 6 0.000000070 0.000000452 0.000003393 26 6 0.000000517 -0.000000782 -0.000002405 27 6 -0.000000318 0.000000447 -0.000001726 28 6 0.000000290 -0.000000450 -0.000002643 29 6 -0.000000605 0.000000769 -0.000001943 30 6 -0.000000255 0.000000349 -0.000002468 31 6 -0.000000522 0.000000660 -0.000002675 32 1 0.000000428 -0.000000626 -0.000000553 33 1 0.000000522 -0.000000741 0.000000791 34 1 0.000000848 -0.000001198 0.000000972 35 1 -0.000000683 0.000000953 -0.000001189 36 1 -0.000000543 0.000000797 -0.000000819 37 1 -0.000000253 0.000000336 -0.000001864 38 1 -0.000000526 0.000000718 0.000001166 39 1 -0.000001040 0.000001494 0.000001162 40 1 0.000000346 -0.000000525 0.000001701 41 1 -0.000001285 0.000001894 0.000001966 42 1 0.000000970 -0.000001307 0.000002710 43 1 0.000001298 -0.000001983 -0.000001941 44 1 -0.000000428 0.000000702 0.000003758 45 1 0.000000920 -0.000001352 -0.000002696 46 1 -0.000000557 0.000000770 -0.000001231 47 1 0.000000504 -0.000000784 -0.000003122 48 1 -0.000000972 0.000001378 -0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003758 RMS 0.000001289 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 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 3.64D-11 DEPred=-9.73D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00264 0.00367 0.00372 0.00611 Eigenvalues --- 0.00749 0.01021 0.01307 0.01417 0.01516 Eigenvalues --- 0.01815 0.01877 0.01899 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02160 0.02165 0.02169 Eigenvalues --- 0.02179 0.02196 0.02197 0.02203 0.02219 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02266 Eigenvalues --- 0.02434 0.02482 0.02513 0.02783 0.04050 Eigenvalues --- 0.04857 0.05131 0.05247 0.05619 0.05632 Eigenvalues --- 0.05685 0.05769 0.06060 0.06684 0.06724 Eigenvalues --- 0.07836 0.08108 0.08497 0.09187 0.12681 Eigenvalues --- 0.14595 0.15385 0.15923 0.15956 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16105 0.16184 0.16463 0.17019 Eigenvalues --- 0.17383 0.19366 0.20528 0.21883 0.22185 Eigenvalues --- 0.22631 0.22791 0.23357 0.23933 0.24031 Eigenvalues --- 0.24536 0.24666 0.24856 0.24993 0.25002 Eigenvalues --- 0.25243 0.25345 0.25870 0.26424 0.27723 Eigenvalues --- 0.27992 0.28763 0.29719 0.31294 0.32149 Eigenvalues --- 0.32647 0.33746 0.34202 0.34443 0.34452 Eigenvalues --- 0.34596 0.34607 0.34869 0.35123 0.35342 Eigenvalues --- 0.35357 0.35417 0.35427 0.35503 0.35529 Eigenvalues --- 0.35576 0.35892 0.35925 0.36012 0.36413 Eigenvalues --- 0.36849 0.41047 0.41573 0.42316 0.42723 Eigenvalues --- 0.42884 0.44566 0.44790 0.45242 0.46014 Eigenvalues --- 0.46532 0.46707 0.47128 0.47441 0.47626 Eigenvalues --- 0.48738 0.49102 0.49552 0.50024 0.52119 Eigenvalues --- 0.52633 0.53840 0.55148 0.56291 0.60581 Eigenvalues --- 0.65186 0.66728 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.49651563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42241495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 -0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 -0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50156 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 -0.00000 0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 -0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 -0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 -0.00000 0.00000 -0.00000 -0.00000 1.86016 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26727 A6 1.95574 -0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A17 1.85769 -0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A20 1.88382 0.00000 0.00000 0.00000 0.00000 1.88382 A21 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A22 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A23 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 -0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 -0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A29 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 -0.00000 0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 -0.00000 0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A38 2.17829 -0.00000 0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A40 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2.10917 A59 2.25236 0.00000 0.00000 0.00000 0.00000 2.25237 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A63 2.12480 0.00000 0.00000 0.00000 0.00000 2.12481 A64 2.08245 -0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 0.00000 0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 -0.00000 0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A70 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07339 -0.00000 0.00000 -0.00000 -0.00000 2.07339 A74 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A75 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A76 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.323679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759355 -1.638954 2.626428 2 9 0 -3.561658 -1.007064 1.755013 3 9 0 -6.954953 -0.903888 -1.475142 4 8 0 -0.769898 0.271101 -1.207592 5 7 0 -2.133244 1.985796 0.761391 6 7 0 1.554920 -1.070611 0.258092 7 7 0 -1.851472 2.695591 -0.352767 8 7 0 -3.721161 3.485781 0.630782 9 7 0 8.609298 0.937793 -1.742087 10 6 0 -1.496751 -0.217833 -0.104309 11 6 0 -0.874026 -1.585055 0.303023 12 6 0 -1.376492 0.793107 1.064142 13 6 0 -2.971578 -0.418581 -0.466100 14 6 0 -0.802556 -2.538064 -0.891400 15 6 0 0.487895 -1.409683 0.913358 16 6 0 -3.934057 -0.797492 0.470305 17 6 0 -3.418285 -0.213241 -1.772520 18 6 0 2.654016 -0.966702 1.078904 19 6 0 -5.274719 -0.967037 0.163315 20 6 0 -4.753356 -0.372514 -2.132687 21 6 0 -3.254823 2.458936 1.323956 22 6 0 2.409501 -1.237963 2.402784 23 6 0 -5.661447 -0.746981 -1.152220 24 6 0 3.940799 -0.572510 0.493108 25 6 0 -2.832403 3.583624 -0.385368 26 6 0 5.137844 -0.647716 1.221918 27 6 0 3.979229 -0.105020 -0.829693 28 6 0 6.340126 -0.258873 0.653036 29 6 0 5.176253 0.284993 -1.410177 30 6 0 6.364381 0.211171 -0.668931 31 6 0 7.601681 0.611497 -1.260602 32 1 0 -1.533383 -2.010645 1.066512 33 1 0 -0.325162 1.061996 1.190518 34 1 0 -1.757299 0.383992 1.998561 35 1 0 -0.132278 -2.136724 -1.652885 36 1 0 -1.793743 -2.675029 -1.331719 37 1 0 -0.426220 -3.513766 -0.573216 38 1 0 -0.982271 1.221402 -1.282183 39 1 0 -2.686447 0.073406 -2.519573 40 1 0 -5.988975 -1.257809 0.924900 41 1 0 -5.090574 -0.211172 -3.150824 42 1 0 -3.680051 2.036050 2.223078 43 1 0 3.092594 -1.213852 3.240483 44 1 0 -2.898057 4.326882 -1.167809 45 1 0 5.136304 -1.024309 2.239833 46 1 0 3.053025 -0.050407 -1.391703 47 1 0 7.262511 -0.321319 1.221419 48 1 0 5.199203 0.648517 -2.432573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548256 4.266691 6.301357 0.000000 5 N 4.998430 3.461916 6.049896 2.945469 0.000000 6 N 2.562217 5.331433 8.686187 3.058300 4.816377 7 N 5.871993 4.590983 6.345195 2.789029 1.350760 8 N 7.093696 4.634111 5.844786 4.735371 2.188262 9 N 9.345864 12.811883 15.675107 9.418040 11.080069 10 C 3.816612 2.888564 5.669376 1.408760 2.451640 11 C 2.840608 3.108973 6.372090 2.395436 3.814015 12 C 3.594092 2.914252 6.359794 2.408573 1.444590 13 C 4.997289 2.372308 4.137749 2.423400 2.826759 14 C 3.952604 4.118265 6.392439 2.827092 4.996775 15 C 1.749533 4.155643 7.833055 2.984209 4.292173 16 C 5.233072 1.353911 3.594704 3.737530 3.327815 17 C 6.231860 3.618590 3.615722 2.750943 3.592743 18 C 2.537025 6.252468 9.942806 4.299233 5.633464 19 C 6.551980 2.338735 2.347704 4.868859 4.352676 20 C 7.392092 4.115459 2.358337 4.139805 4.560954 21 C 5.882411 3.506153 5.730139 4.167758 1.341000 22 C 1.712832 6.010629 10.141150 5.041891 5.807179 23 C 7.503365 3.595659 1.342408 4.996680 4.855738 24 C 3.976173 7.620243 11.077059 5.078851 6.596280 25 C 7.017618 5.117368 6.190379 3.987830 2.087327 26 C 4.703867 8.723224 12.392558 6.453538 7.747012 27 C 4.966419 8.022429 10.982310 4.778962 6.653224 28 C 6.078151 9.990970 13.479775 7.368531 8.766315 29 C 6.285280 9.382906 12.189497 5.949617 7.812630 30 C 6.760079 10.290085 13.390220 7.154836 8.797996 31 C 8.184801 11.676207 14.636872 8.378664 10.037227 32 H 2.797881 2.365398 6.089199 3.310713 4.052712 33 H 3.245480 3.882598 7.411112 2.564027 2.075264 34 H 3.289388 2.291302 6.382857 3.356654 2.058568 35 H 4.399467 4.964931 6.935443 2.530309 5.179553 36 H 4.822727 3.928810 5.458535 3.121434 5.120514 37 H 3.893357 4.640601 7.088674 3.853020 5.911032 38 H 5.147051 4.565507 6.342478 0.976595 2.466826 39 H 6.425501 4.495052 4.501787 2.330996 3.837707 40 H 6.969966 2.577563 2.611240 5.841563 5.041267 41 H 8.344871 5.199833 2.600707 4.762035 5.373816 42 H 5.777254 3.081175 5.748483 4.832550 2.128771 43 H 2.449853 6.821177 11.103441 6.075302 6.610070 44 H 7.960157 6.118352 6.626750 4.580393 3.128488 45 H 4.436770 8.711480 12.649666 6.960319 8.005801 46 H 4.891807 7.387221 10.044651 3.840833 5.973217 47 H 6.782422 10.858987 14.482649 8.412529 9.685794 48 H 7.109027 9.850355 12.290246 6.105176 8.108915 6 7 8 9 10 6 N 0.000000 7 N 5.114776 0.000000 8 N 6.981163 2.255550 0.000000 9 N 7.602543 10.698027 12.812610 0.000000 10 C 3.189242 2.945437 4.382363 10.302913 0.000000 11 C 2.483234 4.439526 5.824687 10.024005 1.556600 12 C 3.565998 2.419233 3.596632 10.373614 1.549755 13 C 4.630203 3.311427 4.124205 11.729646 1.531766 14 C 3.005403 5.364839 6.864546 10.069173 2.546545 15 C 1.297261 4.891727 6.462319 8.861107 2.528829 16 C 5.499863 4.149246 4.291562 12.854635 2.570340 17 C 5.439783 3.596096 4.421579 12.082573 2.544649 18 C 1.375697 5.980092 7.788985 6.859335 4.380601 19 C 6.831083 5.039823 4.739163 14.143016 3.860826 20 C 6.782147 4.582829 4.856813 13.432424 3.839755 21 C 6.060313 2.199273 1.323771 12.347950 3.506544 22 C 2.314740 6.420421 7.939695 7.768614 4.752367 23 C 7.360005 5.196762 4.985988 14.381953 4.326985 24 C 2.448623 6.704207 8.671465 5.391845 5.481757 25 C 6.428417 1.323590 1.353523 11.821744 4.039063 26 C 3.734319 7.906192 9.793732 4.832201 6.779493 27 C 2.827174 6.485981 8.621069 4.832956 5.524967 28 C 4.869609 8.766002 10.735568 3.509668 7.873494 29 C 4.211275 7.504533 9.673393 3.510286 6.818146 30 C 5.062929 8.589094 10.683186 2.592161 7.893050 31 C 6.457494 9.722639 11.834086 1.163439 9.209032 32 H 3.327886 4.925870 5.931857 10.929570 2.141575 33 H 2.992012 2.716613 4.209614 9.404264 2.164985 34 H 4.014461 3.298652 3.917737 11.034740 2.202758 35 H 2.763163 5.291238 7.050374 9.266918 2.818158 36 H 4.039208 5.459418 6.746994 11.020170 2.762708 37 H 3.253459 6.374642 7.829426 10.140179 3.497011 38 H 3.750081 1.947449 4.035885 9.606776 1.929630 39 H 5.197441 3.502583 4.758116 11.355418 2.708080 40 H 7.575621 5.863509 5.266036 15.001436 4.724500 41 H 7.518107 5.173990 5.462902 13.819955 4.711354 42 H 6.396674 3.227023 2.153791 12.959816 3.906855 43 H 3.358514 7.255272 8.678959 7.738838 5.765568 44 H 7.141087 2.102556 2.149391 12.009785 4.873307 45 H 4.093379 8.329961 10.068994 5.636242 7.081160 46 H 2.450909 5.716116 7.904724 5.654333 4.731371 47 H 5.836611 9.728540 11.639755 3.490211 8.859624 48 H 4.845190 7.630735 9.849218 3.491304 7.141930 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905156 3.062311 0.000000 15 C 1.502696 2.889803 3.853978 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832770 4.486060 17 C 3.558511 3.637074 1.395867 3.608769 4.889137 18 C 3.664892 4.397970 5.859589 4.277752 2.217142 19 C 4.446073 4.371015 2.449781 4.856006 5.828055 20 C 4.738368 4.793912 2.440157 4.673245 6.150189 21 C 4.802537 2.524008 3.400681 5.990945 5.398402 22 C 3.912930 4.500106 6.152877 4.781132 2.437303 23 C 5.073410 5.064086 2.795353 5.185058 6.520751 24 C 4.923812 5.519473 6.980310 5.317865 3.577711 25 C 5.569952 3.465219 4.005437 6.469266 6.135486 26 C 6.153499 6.673637 8.286412 6.582391 4.722057 27 C 5.198811 5.751260 6.967370 5.365536 4.114582 28 C 7.343382 7.798838 9.380075 7.654927 5.969986 29 C 6.560337 7.022742 8.232463 6.632114 5.500131 30 C 7.521014 7.953823 9.359372 7.679373 6.297927 31 C 8.894233 9.276045 10.652986 8.982608 7.708256 32 H 1.094894 2.808139 2.636659 2.155388 2.114279 33 H 2.845308 1.092505 3.455432 4.186014 2.616692 34 H 2.744480 1.088819 2.862368 4.219221 3.071781 35 H 2.163355 4.184999 3.524500 1.090966 2.738395 36 H 2.169402 4.235826 2.688522 1.093203 3.441997 37 H 2.165237 4.704584 4.008802 1.093099 2.733619 38 H 3.225026 2.417455 2.704233 3.783991 3.728860 39 H 3.741979 3.882907 2.130752 3.608292 4.905203 40 H 5.162995 5.049816 3.426933 5.642423 6.478661 41 H 5.621021 5.706918 3.426500 5.376478 7.005235 42 H 4.967171 2.862590 3.709289 6.237184 5.564191 43 H 4.949802 5.360697 7.151601 5.830796 3.498330 44 H 6.419583 4.447958 4.797626 7.182966 6.978833 45 H 6.339538 6.863073 8.568940 6.882306 4.849304 46 H 4.544114 5.134522 6.106401 4.615652 3.706862 47 H 8.285150 8.712006 10.372741 8.626892 6.868395 48 H 7.025414 7.449006 8.471563 6.967827 6.134155 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618287 6.750642 0.000000 19 C 1.385772 2.786039 7.981425 0.000000 20 C 2.761779 1.391942 8.095464 2.428354 0.000000 21 C 3.434298 4.093337 6.834430 4.142989 4.712864 22 C 6.645993 7.241983 1.373327 8.008487 8.522090 23 C 2.370446 2.387765 8.612381 1.388747 1.387864 24 C 7.878102 7.708325 1.467772 9.229854 9.084225 25 C 4.597825 4.084560 7.276699 5.193696 4.732252 26 C 9.104215 9.075394 2.508307 10.471107 10.448203 27 C 8.049199 7.458140 2.478191 9.346909 8.833311 28 C 10.289915 10.055446 3.777538 11.646715 11.438467 29 C 9.365134 8.616590 3.758184 10.642664 9.977549 30 C 10.410239 9.853861 4.267214 11.728148 11.228862 31 C 11.749661 11.062636 5.695910 13.050709 12.424804 32 H 2.755075 3.852742 4.315586 3.987791 4.825616 33 H 4.123170 4.469143 3.606046 5.447040 5.719302 34 H 2.910284 4.163726 4.704237 4.191140 5.159057 35 H 4.555765 3.809454 4.073703 5.577764 4.969608 36 H 3.369478 2.982255 5.339667 4.155666 3.834376 37 H 4.557631 4.613486 4.324915 5.525962 5.569876 38 H 3.982485 2.869285 4.856451 5.030293 4.181508 39 H 3.354752 1.084362 6.523144 3.870344 2.149567 40 H 2.154353 3.869837 8.649263 1.083845 3.414577 41 H 3.846281 2.167089 8.856641 3.404227 1.084597 42 H 3.341511 4.592672 7.102539 3.975440 5.091744 43 H 7.564461 8.277860 2.219427 8.918622 9.546608 44 H 5.478679 4.609667 7.993451 5.953654 5.143680 45 H 9.244140 9.483554 2.740954 10.616243 10.832781 46 H 7.269423 6.484550 2.665089 8.521128 7.848082 47 H 11.231831 11.093005 4.655647 12.598360 12.475324 48 H 9.691959 8.685585 4.627891 10.911081 10.009289 21 22 23 24 25 21 C 0.000000 22 C 6.849490 0.000000 23 C 4.711813 8.832854 0.000000 24 C 7.852194 2.536644 9.743750 0.000000 25 C 2.089294 7.648468 5.229310 7.995088 0.000000 26 C 8.949780 3.030955 11.057624 1.403473 9.165830 27 C 7.971423 3.767826 9.667407 1.403505 7.758985 28 C 9.994983 4.412488 12.146397 2.425019 9.998918 29 C 9.126038 4.951059 10.889777 2.425727 8.721799 30 C 10.077357 5.213108 12.073614 2.799685 9.799728 31 C 11.311793 6.618129 13.332958 4.228407 10.884378 32 H 4.796539 4.234264 4.853919 5.688910 5.923787 33 H 3.248410 3.773298 6.102193 4.621300 3.889510 34 H 2.646330 4.489583 5.142849 5.970729 4.132386 35 H 6.303329 4.869996 5.723090 4.862305 6.451329 36 H 5.961960 5.803355 4.325358 6.374603 6.414447 37 H 6.875568 4.698635 5.949617 5.372047 7.496529 38 H 3.672594 5.579568 5.078002 5.532305 3.131670 39 H 4.559223 7.205413 3.375397 7.308478 4.110689 40 H 4.631309 8.527540 2.163943 9.962756 5.926232 41 H 5.524772 9.388716 2.146486 9.745486 5.210331 42 H 1.080774 6.916220 4.802481 8.238613 3.149204 43 H 7.579720 1.081174 9.805460 2.945987 8.442047 44 H 3.134549 8.478609 5.777599 8.575117 1.081183 45 H 9.131421 2.740010 11.321411 2.164348 9.572096 46 H 7.311672 4.027722 8.745546 2.147847 6.989789 47 H 10.879092 5.078145 13.147016 3.409883 10.942469 48 H 9.426541 5.892531 11.024537 3.410879 8.792758 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792130 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411383 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810799 6.133179 8.076621 7.511535 8.385875 33 H 5.724380 4.896014 6.816131 6.134567 6.995100 34 H 7.015026 6.414507 8.233590 7.726800 8.550267 35 H 6.185129 4.659394 7.122894 5.839874 6.977632 36 H 7.660154 6.339100 8.714178 7.572895 8.678964 37 H 6.511186 5.576138 7.607987 6.820468 7.745746 38 H 6.871676 5.155640 7.717110 6.230623 7.441098 39 H 8.702776 6.878864 9.573656 7.943399 9.239120 40 H 11.147490 10.186884 12.372491 11.510654 12.542073 41 H 11.132473 9.362704 12.047096 10.425150 11.728348 42 H 9.271472 8.518695 10.398830 9.731438 10.610585 43 H 2.928850 4.310680 4.260673 5.311950 5.293279 44 H 9.748493 8.188598 10.473235 9.032723 10.147940 45 H 1.085346 3.406745 2.133778 3.877943 3.390501 46 H 3.396213 1.084754 3.876783 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784706 0.000000 33 H 8.309379 3.303982 0.000000 34 H 9.912841 2.579369 1.778662 0.000000 35 H 8.217100 3.061717 4.284151 4.725226 0.000000 36 H 9.953909 2.502140 4.741705 4.522136 1.775777 37 H 9.051933 2.484731 4.904953 4.855752 1.774354 38 H 8.605619 4.033140 2.563485 3.473500 3.483808 39 H 10.378831 4.304977 4.507522 4.623129 3.487062 40 H 13.891604 4.520964 6.126241 4.664263 6.458975 41 H 12.858579 5.803243 6.570948 6.162882 5.525963 42 H 11.892975 4.724571 3.642835 2.544932 6.709831 43 H 6.627483 5.173074 4.589432 5.255182 5.932668 44 H 11.138096 6.857024 4.779224 5.183976 7.047200 45 H 4.583339 6.843556 5.939809 7.040120 6.644447 46 H 4.598432 5.560619 4.395162 5.901000 3.816686 47 H 2.673128 8.957989 7.712800 9.080659 8.138810 48 H 2.673348 8.040053 6.619392 8.252141 6.065490 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980341 4.820129 0.000000 39 H 3.124390 4.665269 2.398592 0.000000 40 H 4.969991 6.186917 6.007061 4.954111 0.000000 41 H 4.499870 6.269560 4.735212 2.501856 4.302801 42 H 6.195887 7.014780 4.497613 5.227998 4.226808 43 H 6.849552 5.675910 6.556637 8.260302 9.372233 44 H 7.090355 8.242529 3.650661 4.468120 6.717290 45 H 7.969091 6.712102 7.408426 9.222384 11.205151 46 H 5.512114 4.976939 4.232388 5.850552 9.411813 47 H 9.699185 8.516397 8.753538 10.636381 13.287845 48 H 7.820430 7.240662 6.313653 7.907073 11.835625 41 42 43 44 45 41 H 0.000000 42 H 5.993196 0.000000 43 H 10.431606 7.580613 0.000000 44 H 5.416033 4.166239 9.274733 0.000000 45 H 11.589193 9.332427 2.283413 10.237100 0.000000 46 H 8.332979 7.921758 4.776224 7.390951 4.298440 47 H 13.104478 11.238335 4.718203 11.425905 2.460105 48 H 10.350577 10.121338 6.331649 8.983073 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628653 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6253472965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5710681611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000001 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3368 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001081 -0.000001802 -0.000001309 2 9 0.000000630 -0.000001018 0.000000816 3 9 -0.000000886 0.000000877 0.000002231 4 8 -0.000000588 0.000000635 0.000000194 5 7 -0.000000132 -0.000000350 0.000002080 6 7 0.000000018 -0.000000427 -0.000001026 7 7 0.000000270 0.000000327 0.000002419 8 7 0.000000586 -0.000000033 0.000003605 9 7 -0.000000817 0.000000929 -0.000002866 10 6 -0.000000133 -0.000000079 0.000000836 11 6 0.000000238 -0.000000189 -0.000000676 12 6 0.000000611 -0.000000551 0.000000913 13 6 -0.000000133 0.000000320 0.000000774 14 6 -0.000000437 0.000000473 -0.000001017 15 6 0.000000423 -0.000000282 -0.000001080 16 6 0.000000391 -0.000000324 0.000001396 17 6 -0.000000662 0.000001092 0.000001300 18 6 0.000000493 -0.000000600 -0.000001552 19 6 -0.000000222 -0.000000056 0.000001392 20 6 -0.000001022 0.000001220 0.000001737 21 6 0.000000811 -0.000000952 0.000002746 22 6 0.000000974 -0.000001388 -0.000001660 23 6 0.000000050 0.000000791 0.000002057 24 6 0.000000185 -0.000000440 -0.000002004 25 6 -0.000000557 -0.000000100 0.000003383 26 6 0.000000621 -0.000000715 -0.000002523 27 6 -0.000000363 0.000000475 -0.000001650 28 6 0.000000136 -0.000000490 -0.000002822 29 6 -0.000000431 0.000000790 -0.000001748 30 6 -0.000000243 0.000000335 -0.000002451 31 6 -0.000000423 0.000000721 -0.000002763 32 1 0.000000435 -0.000000671 -0.000000504 33 1 0.000000455 -0.000000640 0.000000815 34 1 0.000000720 -0.000001215 0.000000937 35 1 -0.000000656 0.000001012 -0.000001189 36 1 -0.000000565 0.000000768 -0.000000854 37 1 -0.000000240 0.000000327 -0.000001944 38 1 -0.000000449 0.000000853 0.000001146 39 1 -0.000000968 0.000001503 0.000001205 40 1 0.000000452 -0.000000522 0.000001779 41 1 -0.000001269 0.000001894 0.000001994 42 1 0.000000809 -0.000001262 0.000002754 43 1 0.000001396 -0.000001915 -0.000001984 44 1 -0.000000436 0.000000669 0.000003810 45 1 0.000000893 -0.000001428 -0.000002612 46 1 -0.000000541 0.000000828 -0.000001265 47 1 0.000000505 -0.000000809 -0.000003099 48 1 -0.000001010 0.000001419 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001296 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 0.000000077 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 3.18D-12 DEPred=-2.32D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00280 0.00363 0.00379 0.00608 Eigenvalues --- 0.00752 0.01020 0.01259 0.01426 0.01516 Eigenvalues --- 0.01818 0.01875 0.01895 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02155 0.02164 0.02170 Eigenvalues --- 0.02180 0.02196 0.02198 0.02204 0.02219 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02266 Eigenvalues --- 0.02434 0.02482 0.02512 0.02779 0.04047 Eigenvalues --- 0.04857 0.05134 0.05223 0.05608 0.05638 Eigenvalues --- 0.05688 0.05775 0.06054 0.06674 0.06724 Eigenvalues --- 0.07840 0.08093 0.08475 0.09185 0.12691 Eigenvalues --- 0.14515 0.15339 0.15917 0.15948 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16034 0.16108 0.16186 0.16470 0.17039 Eigenvalues --- 0.17355 0.19429 0.20541 0.21811 0.22177 Eigenvalues --- 0.22606 0.22781 0.23333 0.23917 0.24027 Eigenvalues --- 0.24543 0.24677 0.24851 0.24991 0.25000 Eigenvalues --- 0.25246 0.25357 0.25865 0.26403 0.27744 Eigenvalues --- 0.27979 0.28734 0.29707 0.31291 0.32096 Eigenvalues --- 0.32622 0.33701 0.34193 0.34439 0.34453 Eigenvalues --- 0.34586 0.34609 0.34873 0.35126 0.35343 Eigenvalues --- 0.35359 0.35411 0.35430 0.35507 0.35527 Eigenvalues --- 0.35577 0.35892 0.35924 0.35997 0.36422 Eigenvalues --- 0.36830 0.40994 0.41571 0.42318 0.42747 Eigenvalues --- 0.42902 0.44540 0.44742 0.45190 0.45928 Eigenvalues --- 0.46524 0.46607 0.47124 0.47438 0.47609 Eigenvalues --- 0.48667 0.49101 0.49509 0.50022 0.52113 Eigenvalues --- 0.52659 0.53813 0.55178 0.56299 0.60532 Eigenvalues --- 0.65161 0.66719 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.00858365D-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: 0.39807 0.60193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 -0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 -0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 -0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 -0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50156 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 -0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 -0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 0.00000 -0.00000 0.00000 2.94155 R17 2.92861 0.00000 -0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 -0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 -0.00000 0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 0.00000 -0.00000 -0.00000 -0.00000 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3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D117 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 0.00000 0.00287 D122 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 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 0.000036 0.000004 NO Predicted change in Energy=-3.425999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638981 2.626428 2 9 0 -3.561653 -1.007053 1.755022 3 9 0 -6.954963 -0.903887 -1.475118 4 8 0 -0.769902 0.271076 -1.207608 5 7 0 -2.133228 1.985799 0.761365 6 7 0 1.554915 -1.070614 0.258095 7 7 0 -1.851452 2.695582 -0.352801 8 7 0 -3.721124 3.485805 0.630754 9 7 0 8.609283 0.937846 -1.742067 10 6 0 -1.496751 -0.217843 -0.104316 11 6 0 -0.874030 -1.585064 0.303027 12 6 0 -1.376484 0.793107 1.064125 13 6 0 -2.971581 -0.418589 -0.466098 14 6 0 -0.802564 -2.538083 -0.891388 15 6 0 0.487892 -1.409693 0.913360 16 6 0 -3.934057 -0.797489 0.470314 17 6 0 -3.418293 -0.213257 -1.772517 18 6 0 2.654013 -0.966712 1.078906 19 6 0 -5.274722 -0.967031 0.163332 20 6 0 -4.753366 -0.372527 -2.132677 21 6 0 -3.254796 2.458959 1.323933 22 6 0 2.409502 -1.237986 2.402784 23 6 0 -5.661454 -0.746982 -1.152203 24 6 0 3.940794 -0.572510 0.493112 25 6 0 -2.832373 3.583626 -0.385404 26 6 0 5.137846 -0.647766 1.221904 27 6 0 3.979213 -0.104959 -0.829668 28 6 0 6.340126 -0.258910 0.653026 29 6 0 5.176235 0.285067 -1.410148 30 6 0 6.364370 0.211197 -0.668919 31 6 0 7.601668 0.611538 -1.260586 32 1 0 -1.533388 -2.010647 1.066519 33 1 0 -0.325151 1.061990 1.190499 34 1 0 -1.757293 0.384003 1.998548 35 1 0 -0.132285 -2.136750 -1.652877 36 1 0 -1.793751 -2.675049 -1.331706 37 1 0 -0.426230 -3.513784 -0.573198 38 1 0 -0.982267 1.221379 -1.282204 39 1 0 -2.686457 0.073381 -2.519576 40 1 0 -5.988974 -1.257794 0.924922 41 1 0 -5.090588 -0.211191 -3.150814 42 1 0 -3.680025 2.036087 2.223062 43 1 0 3.092597 -1.213877 3.240481 44 1 0 -2.898022 4.326878 -1.167851 45 1 0 5.136313 -1.024410 2.239800 46 1 0 3.053003 -0.050309 -1.391665 47 1 0 7.262517 -0.321395 1.221395 48 1 0 5.199177 0.648640 -2.432526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548272 4.266692 6.301356 0.000000 5 N 4.998453 3.461924 6.049898 2.945469 0.000000 6 N 2.562217 5.331426 8.686188 3.058299 4.816362 7 N 5.872015 4.590992 6.345202 2.789027 1.350760 8 N 7.093718 4.634132 5.844810 4.735374 2.188262 9 N 9.345862 12.811868 15.675108 9.418032 11.080023 10 C 3.816624 2.888565 5.669376 1.408760 2.451641 11 C 2.840608 3.108971 6.372091 2.395437 3.814016 12 C 3.594113 2.914254 6.359793 2.408574 1.444590 13 C 4.997295 2.372309 4.137749 2.423400 2.826762 14 C 3.952595 4.118266 6.392445 2.827090 4.996775 15 C 1.749533 4.155638 7.833056 2.984215 4.292172 16 C 5.233073 1.353911 3.594705 3.737530 3.327821 17 C 6.231867 3.618591 3.615723 2.750942 3.592743 18 C 2.537025 6.252460 9.942807 4.299239 5.633456 19 C 6.551981 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882433 3.506171 5.730153 4.167761 1.340999 22 C 1.712832 6.010625 10.141151 5.041905 5.807188 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620233 11.077060 5.078852 6.596260 25 C 7.017640 5.117382 6.190395 3.987831 2.087327 26 C 4.703867 8.723221 12.392560 6.453548 7.747017 27 C 4.966417 8.022410 10.982308 4.778947 6.653164 28 C 6.078150 9.990963 13.479777 7.368537 8.766310 29 C 6.285278 9.382887 12.189496 5.949602 7.812567 30 C 6.760078 10.290071 13.390221 7.154831 8.797960 31 C 8.184800 11.676192 14.636873 8.378657 10.037185 32 H 2.797878 2.365396 6.089197 3.310714 4.052716 33 H 3.245503 3.882598 7.411112 2.564032 2.075264 34 H 3.289410 2.291300 6.382851 3.356654 2.058567 35 H 4.399460 4.964932 6.935451 2.530305 5.179550 36 H 4.822719 3.928814 5.458543 3.121429 5.120517 37 H 3.893341 4.640602 7.088680 3.853018 5.911033 38 H 5.147068 4.565510 6.342481 0.976595 2.466824 39 H 6.425509 4.495052 4.501787 2.330993 3.837704 40 H 6.969963 2.577562 2.611241 5.841562 5.041272 41 H 8.344876 5.199833 2.600707 4.762034 5.373815 42 H 5.777277 3.081197 5.748495 4.832554 2.128772 43 H 2.449855 6.821173 11.103442 6.075317 6.610082 44 H 7.960178 6.118367 6.626770 4.580393 3.128487 45 H 4.436770 8.711482 12.649668 6.960336 8.005833 46 H 4.891806 7.387196 10.044648 3.840803 5.973128 47 H 6.782422 10.858984 14.482652 8.412539 9.685803 48 H 7.109025 9.850331 12.290243 6.105151 8.108828 6 7 8 9 10 6 N 0.000000 7 N 5.114760 0.000000 8 N 6.981147 2.255550 0.000000 9 N 7.602543 10.697975 12.812545 0.000000 10 C 3.189237 2.945437 4.382370 10.302901 0.000000 11 C 2.483235 4.439526 5.824694 10.024007 1.556600 12 C 3.565984 2.419232 3.596633 10.373582 1.549755 13 C 4.630201 3.311432 4.124220 11.729639 1.531766 14 C 3.005409 5.364838 6.864556 10.069190 2.546545 15 C 1.297261 4.891725 6.462320 8.861107 2.528830 16 C 5.499859 4.149253 4.291584 12.854625 2.570340 17 C 5.439784 3.596099 4.421592 12.082572 2.544649 18 C 1.375696 5.980083 7.788974 6.859335 4.380601 19 C 6.831080 5.039831 4.739187 14.143008 3.860826 20 C 6.782148 4.582833 4.856830 13.432426 3.839755 21 C 6.060299 2.199273 1.323771 12.347895 3.506549 22 C 2.314740 6.420431 7.939701 7.768612 4.752374 23 C 7.360004 5.196768 4.986010 14.381951 4.326985 24 C 2.448623 6.704186 8.671439 5.391845 5.481752 25 C 6.428401 1.323590 1.353523 11.821683 4.039067 26 C 3.734316 7.906198 9.793733 4.832201 6.779496 27 C 2.827178 6.485915 8.620998 4.832956 5.524949 28 C 4.869607 8.765995 10.735555 3.509668 7.873494 29 C 4.211278 7.504462 9.673314 3.510286 6.818127 30 C 5.062929 8.589053 10.683136 2.592161 7.893040 31 C 6.457495 9.722592 11.834027 1.163439 9.209021 32 H 3.327886 4.925872 5.931868 10.929572 2.141575 33 H 2.991994 2.716614 4.209611 9.404226 2.164986 34 H 4.014451 3.298652 3.917737 11.034711 2.202757 35 H 2.763170 5.291234 7.050379 9.266936 2.818157 36 H 4.039214 5.459419 6.747009 11.020187 2.762708 37 H 3.253469 6.374641 7.829436 10.140205 3.497012 38 H 3.750073 1.947447 4.035886 9.606753 1.929630 39 H 5.197444 3.502582 4.758124 11.355420 2.708079 40 H 7.575617 5.863518 5.266062 15.001426 4.724500 41 H 7.518110 5.173993 5.462917 13.819961 4.711354 42 H 6.396662 3.227024 2.153791 12.959764 3.906862 43 H 3.358514 7.255285 8.678967 7.738832 5.765576 44 H 7.141071 2.102556 2.149391 12.009718 4.873310 45 H 4.093373 8.329993 10.069025 5.636244 7.081171 46 H 2.450918 5.716016 7.904624 5.654333 4.731342 47 H 5.836608 9.728549 11.639759 3.490212 8.859628 48 H 4.845195 7.630635 9.849109 3.491304 7.141905 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905156 3.062313 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832773 4.486058 17 C 3.558513 3.637072 1.395867 3.608773 4.889139 18 C 3.664892 4.397964 5.859589 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856010 5.828054 20 C 4.738370 4.793911 2.440157 4.673250 6.150191 21 C 4.802543 2.524009 3.400692 5.990953 5.398403 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064084 2.795353 5.185063 6.520751 24 C 4.923812 5.519457 6.980308 5.317871 3.577711 25 C 5.569955 3.465219 4.005448 6.469270 6.135486 26 C 6.153496 6.673642 8.286415 6.582383 4.722055 27 C 5.198815 5.751214 6.967358 5.365565 4.114584 28 C 7.343381 7.798834 9.380076 7.654924 5.969985 29 C 6.560341 7.022696 8.232452 6.632143 5.500133 30 C 7.521016 7.953797 9.359367 7.679387 6.297927 31 C 8.894234 9.276015 10.652979 8.982624 7.708257 32 H 1.094894 2.808141 2.636658 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862364 4.219221 3.071780 35 H 2.163354 4.184996 3.524503 1.090966 2.738395 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417454 2.704236 3.783990 3.728862 39 H 3.741980 3.882904 2.130751 3.608295 4.905207 40 H 5.162995 5.049816 3.426932 5.642427 6.478658 41 H 5.621023 5.706916 3.426500 5.376484 7.005238 42 H 4.967180 2.862592 3.709300 6.237196 5.564194 43 H 4.949803 5.360708 7.151605 5.830792 3.498331 44 H 6.419586 4.447958 4.797637 7.182970 6.978832 45 H 6.339531 6.863097 8.568947 6.882282 4.849299 46 H 4.544122 5.134453 6.106383 4.615700 3.706867 47 H 8.285147 8.712013 10.372745 8.626881 6.868392 48 H 7.025420 7.448943 8.471546 6.967869 6.134158 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618284 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434315 4.093345 6.834419 4.143006 4.712874 22 C 6.645992 7.241989 1.373327 8.008486 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878096 7.708327 1.467772 9.229850 9.084227 25 C 4.597840 4.084569 7.276689 5.193713 4.732264 26 C 9.104214 9.075399 2.508306 10.471106 10.448208 27 C 8.049186 7.458136 2.478191 9.346899 8.833310 28 C 10.289912 10.055451 3.777538 11.646713 11.438471 29 C 9.365120 8.616586 3.758184 10.642654 9.977548 30 C 10.410231 9.853862 4.267214 11.728142 11.228864 31 C 11.749652 11.062636 5.695910 13.050702 12.424806 32 H 2.755072 3.852740 4.315585 3.987789 4.825615 33 H 4.123169 4.469144 3.606037 5.447040 5.719303 34 H 2.910279 4.163721 4.704231 4.191135 5.159051 35 H 4.555768 3.809460 4.073706 5.577769 4.969616 36 H 3.369483 2.982259 5.339670 4.155673 3.834381 37 H 4.557633 4.613489 4.324918 5.525966 5.569881 38 H 3.982488 2.869288 4.856450 5.030296 4.181511 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649258 1.083845 3.414577 41 H 3.846281 2.167089 8.856646 3.404227 1.084597 42 H 3.341528 4.592680 7.102530 3.975457 5.091753 43 H 7.564461 8.277867 2.219426 8.918621 9.546614 44 H 5.478694 4.609678 7.993441 5.953673 5.143695 45 H 9.244143 9.483562 2.740952 10.616245 10.832787 46 H 7.269405 6.484541 2.665090 8.521115 7.848078 47 H 11.231832 11.093012 4.655647 12.598361 12.475330 48 H 9.691941 8.685578 4.627891 10.911068 10.009286 21 22 23 24 25 21 C 0.000000 22 C 6.849496 0.000000 23 C 4.711827 8.832856 0.000000 24 C 7.852171 2.536644 9.743750 0.000000 25 C 2.089294 7.648476 5.229325 7.995064 0.000000 26 C 8.949782 3.030957 11.057626 1.403473 9.165834 27 C 7.971359 3.767823 9.667403 1.403505 7.758913 28 C 9.994972 4.412488 12.146398 2.425018 9.998908 29 C 9.125968 4.951056 10.889773 2.425727 8.721720 30 C 10.077314 5.213106 12.073612 2.799685 9.799681 31 C 11.311743 6.618127 13.332956 4.228407 10.884322 32 H 4.796549 4.234263 4.853917 5.688910 5.923793 33 H 3.248407 3.773308 6.102192 4.621280 3.889509 34 H 2.646330 4.489592 5.142842 5.970716 4.132385 35 H 6.303333 4.869994 5.723096 4.862313 6.451330 36 H 5.961972 5.803353 4.325365 6.374609 6.414455 37 H 6.875576 4.698627 5.949622 5.372058 7.496533 38 H 3.672594 5.579579 5.078005 5.532297 3.131670 39 H 4.559227 7.205422 3.375397 7.308482 4.110693 40 H 4.631327 8.527536 2.163943 9.962749 5.926249 41 H 5.524780 9.388722 2.146486 9.745491 5.210342 42 H 1.080774 6.916226 4.802494 8.238591 3.149204 43 H 7.579728 1.081174 9.805461 2.945985 8.442058 44 H 3.134549 8.478617 5.777617 8.575092 1.081183 45 H 9.131451 2.740014 11.321414 2.164348 9.572129 46 H 7.311582 4.027718 8.745539 2.147847 6.989685 47 H 10.879097 5.078147 13.147019 3.409883 10.942476 48 H 9.426446 5.892526 11.024531 3.410878 8.792647 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385752 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810796 6.133183 8.076619 7.511539 8.385876 33 H 5.724386 4.895957 6.816127 6.134511 6.995069 34 H 7.015031 6.414468 8.233588 7.726759 8.550243 35 H 6.185121 4.659427 7.122891 5.839906 6.977647 36 H 7.660146 6.339126 8.714175 7.572922 8.678978 37 H 6.511174 5.576181 7.607983 6.820511 7.745767 38 H 6.871684 5.155603 7.717112 6.230586 7.441079 39 H 8.702783 6.878863 9.573663 7.943398 9.239123 40 H 11.147487 10.186873 12.372486 11.510642 12.542065 41 H 11.132480 9.362708 12.047103 10.425155 11.728354 42 H 9.271474 8.518636 10.398820 9.731373 10.610544 43 H 2.928853 4.310673 4.260673 5.311942 5.293274 44 H 9.748496 8.188523 10.473224 9.032639 10.147890 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309344 3.303983 0.000000 34 H 9.912814 2.579372 1.778662 0.000000 35 H 8.217117 3.061716 4.284147 4.725225 0.000000 36 H 9.953925 2.502140 4.741704 4.522137 1.775778 37 H 9.051957 2.484732 4.904951 4.855754 1.774354 38 H 8.605598 4.033141 2.563487 3.473499 3.483804 39 H 10.378834 4.304976 4.507523 4.623124 3.487068 40 H 13.891595 4.520961 6.126240 4.664257 6.458980 41 H 12.858585 5.803242 6.570949 6.162876 5.525971 42 H 11.892928 4.724584 3.642832 2.544933 6.709838 43 H 6.627478 5.173073 4.589445 5.255193 5.932665 44 H 11.138036 6.857030 4.779223 5.183976 7.047200 45 H 4.583340 6.843549 5.939840 7.040145 6.644424 46 H 4.598432 5.560627 4.395077 5.900942 3.816743 47 H 2.673128 8.957985 7.712809 9.080668 8.138799 48 H 2.673348 8.040059 6.619318 8.252086 6.065537 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124392 4.665272 2.398593 0.000000 40 H 4.969998 6.186920 6.007064 4.954111 0.000000 41 H 4.499875 6.269566 4.735215 2.501857 4.302801 42 H 6.195902 7.014793 4.497615 5.228002 4.226827 43 H 6.849549 5.675902 6.556650 8.260312 9.372229 44 H 7.090362 8.242532 3.650660 4.468126 6.717309 45 H 7.969069 6.712066 7.408448 9.222393 11.205150 46 H 5.512158 4.977008 4.232325 5.850546 9.411799 47 H 9.699175 8.516381 8.753549 10.636390 13.287842 48 H 7.820470 7.240723 6.313597 7.907068 11.835610 41 42 43 44 45 41 H 0.000000 42 H 5.993204 0.000000 43 H 10.431613 7.580621 0.000000 44 H 5.416046 4.166238 9.274744 0.000000 45 H 11.589200 9.332456 2.283426 10.237134 0.000000 46 H 8.332981 7.921677 4.776215 7.390843 4.298440 47 H 13.104486 11.238339 4.718205 11.425913 2.460106 48 H 10.350580 10.121251 6.331639 8.982954 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6250374675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5707584078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2674 1897. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3665 241. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001074 -0.000001581 -0.000001237 2 9 0.000000722 -0.000001034 0.000000911 3 9 -0.000000578 0.000000914 0.000002326 4 8 -0.000000506 0.000000686 0.000000492 5 7 0.000000265 -0.000000412 0.000002107 6 7 0.000000090 -0.000000193 -0.000001243 7 7 -0.000000054 0.000000236 0.000002342 8 7 0.000000251 -0.000000403 0.000003693 9 7 -0.000000699 0.000000947 -0.000002922 10 6 -0.000000011 0.000000056 0.000000519 11 6 0.000000110 -0.000000180 -0.000000573 12 6 0.000000471 -0.000000659 0.000001058 13 6 -0.000000160 0.000000291 0.000000977 14 6 -0.000000368 0.000000523 -0.000001163 15 6 0.000000398 -0.000000550 -0.000001030 16 6 0.000000170 -0.000000269 0.000001137 17 6 -0.000000727 0.000001070 0.000001273 18 6 0.000000446 -0.000000676 -0.000001641 19 6 0.000000057 -0.000000073 0.000001585 20 6 -0.000000853 0.000001284 0.000001752 21 6 0.000000551 -0.000000778 0.000002809 22 6 0.000000966 -0.000001459 -0.000001665 23 6 -0.000000471 0.000000707 0.000001898 24 6 0.000000237 -0.000000333 -0.000001905 25 6 -0.000000075 0.000000199 0.000003277 26 6 0.000000476 -0.000000777 -0.000002442 27 6 -0.000000341 0.000000442 -0.000001655 28 6 0.000000256 -0.000000451 -0.000002671 29 6 -0.000000565 0.000000775 -0.000001926 30 6 -0.000000254 0.000000347 -0.000002468 31 6 -0.000000476 0.000000691 -0.000002714 32 1 0.000000433 -0.000000642 -0.000000538 33 1 0.000000495 -0.000000716 0.000000789 34 1 0.000000824 -0.000001186 0.000000968 35 1 -0.000000683 0.000000964 -0.000001181 36 1 -0.000000548 0.000000788 -0.000000827 37 1 -0.000000248 0.000000330 -0.000001887 38 1 -0.000000496 0.000000766 0.000001151 39 1 -0.000001010 0.000001503 0.000001170 40 1 0.000000385 -0.000000522 0.000001718 41 1 -0.000001276 0.000001894 0.000001974 42 1 0.000000936 -0.000001294 0.000002712 43 1 0.000001323 -0.000001955 -0.000001958 44 1 -0.000000438 0.000000715 0.000003761 45 1 0.000000915 -0.000001367 -0.000002678 46 1 -0.000000555 0.000000782 -0.000001250 47 1 0.000000518 -0.000000785 -0.000003113 48 1 -0.000000975 0.000001384 -0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000017 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -1.09D-11 DEPred=-3.43D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00261 0.00367 0.00375 0.00612 Eigenvalues --- 0.00747 0.01020 0.01310 0.01426 0.01516 Eigenvalues --- 0.01816 0.01876 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02158 0.02166 0.02170 Eigenvalues --- 0.02179 0.02195 0.02197 0.02204 0.02219 Eigenvalues --- 0.02224 0.02243 0.02246 0.02254 0.02266 Eigenvalues --- 0.02434 0.02482 0.02513 0.02781 0.04051 Eigenvalues --- 0.04859 0.05142 0.05235 0.05620 0.05634 Eigenvalues --- 0.05686 0.05767 0.06061 0.06687 0.06720 Eigenvalues --- 0.07835 0.08114 0.08498 0.09181 0.12700 Eigenvalues --- 0.14554 0.15402 0.15931 0.15950 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16035 0.16105 0.16189 0.16470 0.17044 Eigenvalues --- 0.17389 0.19388 0.20561 0.21871 0.22185 Eigenvalues --- 0.22629 0.22788 0.23344 0.23931 0.24020 Eigenvalues --- 0.24554 0.24669 0.24863 0.24990 0.25001 Eigenvalues --- 0.25248 0.25368 0.25873 0.26431 0.27738 Eigenvalues --- 0.27944 0.28776 0.29730 0.31300 0.32156 Eigenvalues --- 0.32648 0.33772 0.34199 0.34444 0.34453 Eigenvalues --- 0.34598 0.34610 0.34875 0.35160 0.35343 Eigenvalues --- 0.35359 0.35410 0.35432 0.35509 0.35527 Eigenvalues --- 0.35579 0.35892 0.35918 0.36017 0.36449 Eigenvalues --- 0.36840 0.41058 0.41585 0.42318 0.42742 Eigenvalues --- 0.42881 0.44560 0.44794 0.45242 0.46034 Eigenvalues --- 0.46530 0.46695 0.47138 0.47441 0.47620 Eigenvalues --- 0.48845 0.49112 0.49543 0.50029 0.52121 Eigenvalues --- 0.52636 0.53840 0.55151 0.56288 0.60577 Eigenvalues --- 0.65167 0.66790 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.07411051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74576 0.25424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 -0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 -0.00000 0.00000 2.55852 R4 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 0.00000 -0.00000 0.00000 -0.00000 1.84550 R7 2.55257 0.00000 -0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 -0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 -0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 0.00000 2.19858 R16 2.94155 -0.00000 -0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 -0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 -0.00000 0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 -0.00000 0.00000 -0.00000 2.05757 R24 2.63669 0.00000 -0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 -0.00000 0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00000 -0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 -0.00000 -0.00000 0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R45 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R46 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 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A36 1.98364 0.00000 0.00000 -0.00000 -0.00000 1.98364 A37 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A38 2.17829 -0.00000 -0.00000 0.00000 0.00000 2.17829 A39 2.08188 0.00000 -0.00000 0.00000 0.00000 2.08188 A40 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15545 -0.00000 0.00000 -0.00000 0.00000 2.15545 A42 2.13209 -0.00000 0.00000 -0.00000 -0.00000 2.13209 A43 2.05747 -0.00000 0.00000 -0.00000 0.00000 2.05747 A44 2.09360 0.00000 -0.00000 0.00000 -0.00000 2.09360 A45 2.00204 -0.00000 -0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 -0.00000 -0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 A49 2.11147 -0.00000 0.00000 -0.00000 0.00000 2.11147 A50 2.12307 0.00000 -0.00000 0.00000 -0.00000 2.12307 A51 2.06650 0.00000 0.00000 -0.00000 0.00000 2.06650 A52 2.12244 -0.00000 -0.00000 0.00000 -0.00000 2.12244 A53 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.14126 0.00000 -0.00000 0.00000 -0.00000 2.14126 A56 2.21497 -0.00000 0.00000 -0.00000 0.00000 2.21497 A57 1.92159 -0.00000 0.00000 -0.00000 0.00000 1.92159 A58 2.10917 0.00000 -0.00000 0.00000 -0.00000 2.10917 A59 2.25236 -0.00000 0.00000 -0.00000 0.00000 2.25236 A60 2.06881 -0.00000 0.00000 -0.00000 0.00000 2.06881 A61 2.08526 -0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12912 0.00000 -0.00000 0.00000 -0.00000 2.12912 A63 2.12480 -0.00000 0.00000 -0.00000 0.00000 2.12481 A64 2.08245 -0.00000 -0.00000 0.00000 -0.00000 2.08245 A65 2.07593 0.00000 -0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 0.00000 -0.00000 0.00000 0.00000 2.00385 A67 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A70 2.09950 0.00000 0.00000 -0.00000 0.00000 2.09950 A71 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07339 0.00000 -0.00000 0.00000 -0.00000 2.07339 A74 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A75 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A76 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A77 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A78 2.08911 -0.00000 -0.00000 0.00000 0.00000 2.08911 A79 2.10240 0.00000 0.00000 -0.00000 -0.00000 2.10240 A80 2.09167 0.00000 -0.00000 0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A83 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A84 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 A85 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D1 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D2 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12545 D3 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D4 3.12594 -0.00000 0.00000 -0.00000 0.00000 3.12594 D5 -2.85153 0.00000 -0.00000 0.00000 -0.00000 -2.85154 D6 -0.76711 -0.00000 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3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D97 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D98 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00230 0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D101 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D102 0.02318 -0.00000 -0.00000 -0.00000 -0.00000 0.02318 D103 0.00808 0.00000 -0.00000 -0.00000 -0.00000 0.00808 D104 -3.12059 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13303 0.00000 0.00000 -0.00000 0.00000 3.13303 D106 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D107 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D108 3.13873 -0.00000 0.00000 0.00000 0.00000 3.13873 D109 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D111 3.12456 -0.00000 0.00000 0.00000 0.00000 3.12456 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D116 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 -0.00000 0.00000 -3.14006 D119 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.261788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638975 2.626428 2 9 0 -3.561655 -1.007058 1.755019 3 9 0 -6.954960 -0.903888 -1.475126 4 8 0 -0.769901 0.271083 -1.207603 5 7 0 -2.133233 1.985799 0.761372 6 7 0 1.554917 -1.070613 0.258095 7 7 0 -1.851457 2.695585 -0.352792 8 7 0 -3.721132 3.485801 0.630763 9 7 0 8.609287 0.937831 -1.742074 10 6 0 -1.496752 -0.217840 -0.104314 11 6 0 -0.874029 -1.585062 0.303026 12 6 0 -1.376488 0.793107 1.064130 13 6 0 -2.971580 -0.418587 -0.466098 14 6 0 -0.802561 -2.538077 -0.891391 15 6 0 0.487893 -1.409690 0.913360 16 6 0 -3.934057 -0.797492 0.470311 17 6 0 -3.418291 -0.213253 -1.772518 18 6 0 2.654014 -0.966709 1.078906 19 6 0 -5.274721 -0.967034 0.163327 20 6 0 -4.753364 -0.372524 -2.132680 21 6 0 -3.254804 2.458954 1.323939 22 6 0 2.409502 -1.237980 2.402784 23 6 0 -5.661452 -0.746982 -1.152209 24 6 0 3.940796 -0.572510 0.493110 25 6 0 -2.832381 3.583626 -0.385394 26 6 0 5.137845 -0.647753 1.221908 27 6 0 3.979218 -0.104976 -0.829675 28 6 0 6.340127 -0.258900 0.653028 29 6 0 5.176240 0.285046 -1.410156 30 6 0 6.364373 0.211190 -0.668923 31 6 0 7.601672 0.611526 -1.260591 32 1 0 -1.533386 -2.010646 1.066518 33 1 0 -0.325156 1.061992 1.190505 34 1 0 -1.757297 0.384000 1.998551 35 1 0 -0.132284 -2.136742 -1.652879 36 1 0 -1.793749 -2.675044 -1.331709 37 1 0 -0.426226 -3.513779 -0.573203 38 1 0 -0.982268 1.221385 -1.282198 39 1 0 -2.686454 0.073389 -2.519574 40 1 0 -5.988975 -1.257800 0.924915 41 1 0 -5.090584 -0.211185 -3.150817 42 1 0 -3.680033 2.036079 2.223066 43 1 0 3.092597 -1.213870 3.240482 44 1 0 -2.898030 4.326880 -1.167839 45 1 0 5.136311 -1.024382 2.239809 46 1 0 3.053009 -0.050336 -1.391675 47 1 0 7.262515 -0.321374 1.221402 48 1 0 5.199184 0.648606 -2.432539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453068 0.000000 3 F 8.767769 4.686043 0.000000 4 O 4.548269 4.266692 6.301355 0.000000 5 N 4.998449 3.461923 6.049898 2.945469 0.000000 6 N 2.562217 5.331429 8.686188 3.058300 4.816367 7 N 5.872010 4.590992 6.345201 2.789028 1.350761 8 N 7.093715 4.634131 5.844808 4.735374 2.188262 9 N 9.345863 12.811873 15.675108 9.418035 11.080037 10 C 3.816622 2.888565 5.669376 1.408760 2.451641 11 C 2.840608 3.108972 6.372091 2.395437 3.814016 12 C 3.594110 2.914254 6.359793 2.408574 1.444590 13 C 4.997295 2.372309 4.137749 2.423399 2.826761 14 C 3.952597 4.118265 6.392444 2.827090 4.996776 15 C 1.749533 4.155640 7.833056 2.984214 4.292173 16 C 5.233074 1.353911 3.594705 3.737530 3.327820 17 C 6.231866 3.618591 3.615722 2.750941 3.592742 18 C 2.537025 6.252463 9.942807 4.299238 5.633460 19 C 6.551982 2.338735 2.347705 4.868859 4.352680 20 C 7.392096 4.115459 2.358337 4.139803 4.560954 21 C 5.882430 3.506170 5.730151 4.167761 1.340999 22 C 1.712832 6.010627 10.141152 5.041902 5.807187 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620237 11.077060 5.078852 6.596267 25 C 7.017636 5.117381 6.190393 3.987831 2.087327 26 C 4.703867 8.723223 12.392560 6.453546 7.747017 27 C 4.966418 8.022416 10.982309 4.778952 6.653181 28 C 6.078150 9.990966 13.479777 7.368536 8.766313 29 C 6.285279 9.382893 12.189496 5.949607 7.812586 30 C 6.760079 10.290076 13.390221 7.154833 8.797971 31 C 8.184800 11.676197 14.636873 8.378660 10.037197 32 H 2.797879 2.365396 6.089198 3.310714 4.052715 33 H 3.245498 3.882598 7.411112 2.564032 2.075264 34 H 3.289408 2.291300 6.382851 3.356654 2.058567 35 H 4.399462 4.964931 6.935448 2.530306 5.179551 36 H 4.822721 3.928811 5.458541 3.121431 5.120516 37 H 3.893345 4.640601 7.088679 3.853019 5.911033 38 H 5.147065 4.565510 6.342480 0.976595 2.466825 39 H 6.425507 4.495052 4.501787 2.330993 3.837704 40 H 6.969965 2.577562 2.611241 5.841562 5.041272 41 H 8.344875 5.199833 2.600707 4.762033 5.373814 42 H 5.777274 3.081195 5.748493 4.832553 2.128772 43 H 2.449854 6.821176 11.103443 6.075314 6.610080 44 H 7.960174 6.118366 6.626767 4.580394 3.128487 45 H 4.436770 8.711483 12.649668 6.960332 8.005825 46 H 4.891806 7.387204 10.044649 3.840812 5.973154 47 H 6.782422 10.858986 14.482652 8.412538 9.685802 48 H 7.109026 9.850338 12.290244 6.105159 8.108853 6 7 8 9 10 6 N 0.000000 7 N 5.114765 0.000000 8 N 6.981153 2.255550 0.000000 9 N 7.602543 10.697990 12.812562 0.000000 10 C 3.189239 2.945438 4.382370 10.302905 0.000000 11 C 2.483235 4.439527 5.824694 10.024007 1.556600 12 C 3.565989 2.419232 3.596633 10.373593 1.549755 13 C 4.630202 3.311432 4.124219 11.729641 1.531766 14 C 3.005407 5.364839 6.864555 10.069186 2.546545 15 C 1.297261 4.891726 6.462321 8.861107 2.528830 16 C 5.499861 4.149253 4.291582 12.854629 2.570340 17 C 5.439784 3.596099 4.421591 12.082573 2.544649 18 C 1.375697 5.980086 7.788978 6.859335 4.380601 19 C 6.831081 5.039831 4.739185 14.143011 3.860826 20 C 6.782148 4.582832 4.856829 13.432425 3.839755 21 C 6.060304 2.199273 1.323771 12.347911 3.506549 22 C 2.314740 6.420428 7.939700 7.768612 4.752372 23 C 7.360005 5.196768 4.986008 14.381952 4.326985 24 C 2.448623 6.704192 8.671446 5.391845 5.481754 25 C 6.428406 1.323590 1.353523 11.821699 4.039067 26 C 3.734317 7.906196 9.793733 4.832201 6.779496 27 C 2.827177 6.485933 8.621018 4.832956 5.524955 28 C 4.869608 8.765997 10.735559 3.509668 7.873494 29 C 4.211277 7.504482 9.673336 3.510286 6.818133 30 C 5.062929 8.589065 10.683150 2.592161 7.893044 31 C 6.457495 9.722605 11.834043 1.163439 9.209025 32 H 3.327886 4.925873 5.931867 10.929571 2.141575 33 H 2.992001 2.716613 4.209611 9.404239 2.164986 34 H 4.014456 3.298652 3.917737 11.034722 2.202757 35 H 2.763168 5.291235 7.050379 9.266932 2.818157 36 H 4.039212 5.459420 6.747008 11.020183 2.762708 37 H 3.253466 6.374642 7.829435 10.140197 3.497012 38 H 3.750076 1.947447 4.035886 9.606760 1.929630 39 H 5.197443 3.502582 4.758123 11.355419 2.708079 40 H 7.575618 5.863518 5.266060 15.001429 4.724500 41 H 7.518110 5.173993 5.462916 13.819959 4.711354 42 H 6.396667 3.227024 2.153791 12.959779 3.906862 43 H 3.358514 7.255282 8.678966 7.738834 5.765575 44 H 7.141076 2.102556 2.149391 12.009735 4.873310 45 H 4.093374 8.329984 10.069016 5.636243 7.081168 46 H 2.450915 5.716044 7.904652 5.654333 4.731351 47 H 5.836609 9.728547 11.639757 3.490212 8.859627 48 H 4.845194 7.630663 9.849139 3.491304 7.141912 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905156 3.062312 0.000000 15 C 1.502696 2.889803 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832771 4.486059 17 C 3.558513 3.637072 1.395867 3.608772 4.889139 18 C 3.664892 4.397967 5.859589 4.277754 2.217141 19 C 4.446073 4.371015 2.449781 4.856009 5.828055 20 C 4.738370 4.793911 2.440157 4.673249 6.150191 21 C 4.802543 2.524009 3.400691 5.990952 5.398404 22 C 3.912930 4.500114 6.152880 4.781129 2.437303 23 C 5.073411 5.064084 2.795353 5.185061 6.520751 24 C 4.923812 5.519463 6.980309 5.317869 3.577711 25 C 5.569955 3.465219 4.005447 6.469270 6.135486 26 C 6.153497 6.673643 8.286415 6.582385 4.722055 27 C 5.198814 5.751228 6.967362 5.365557 4.114583 28 C 7.343381 7.798837 9.380076 7.654925 5.969985 29 C 6.560340 7.022710 8.232456 6.632135 5.500132 30 C 7.521015 7.953806 9.359369 7.679383 6.297927 31 C 8.894234 9.276025 10.652981 8.982619 7.708257 32 H 1.094894 2.808141 2.636658 2.155388 2.114279 33 H 2.845307 1.092505 3.455432 4.186013 2.616690 34 H 2.744480 1.088819 2.862364 4.219221 3.071782 35 H 2.163354 4.184997 3.524501 1.090966 2.738395 36 H 2.169402 4.235826 2.688525 1.093203 3.441998 37 H 2.165238 4.704585 4.008804 1.093099 2.733619 38 H 3.225026 2.417455 2.704236 3.783990 3.728861 39 H 3.741981 3.882904 2.130751 3.608295 4.905206 40 H 5.162995 5.049816 3.426932 5.642425 6.478659 41 H 5.621023 5.706916 3.426500 5.376483 7.005238 42 H 4.967179 2.862592 3.709299 6.237194 5.564195 43 H 4.949803 5.360707 7.151605 5.830794 3.498331 44 H 6.419586 4.447958 4.797636 7.182970 6.978833 45 H 6.339533 6.863092 8.568945 6.882288 4.849301 46 H 4.544120 5.134474 6.106389 4.615687 3.706865 47 H 8.285148 8.712013 10.372744 8.626884 6.868393 48 H 7.025418 7.448962 8.471551 6.967857 6.134157 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618285 6.750645 0.000000 19 C 1.385772 2.786039 7.981424 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434313 4.093344 6.834423 4.143004 4.712872 22 C 6.645993 7.241988 1.373327 8.008487 8.522094 23 C 2.370446 2.387765 8.612382 1.388746 1.387864 24 C 7.878099 7.708326 1.467772 9.229851 9.084227 25 C 4.597838 4.084568 7.276692 5.193711 4.732262 26 C 9.104215 9.075398 2.508307 10.471107 10.448207 27 C 8.049190 7.458137 2.478191 9.346902 8.833311 28 C 10.289913 10.055450 3.777538 11.646714 11.438470 29 C 9.365125 8.616587 3.758184 10.642657 9.977549 30 C 10.410234 9.853862 4.267214 11.728145 11.228864 31 C 11.749655 11.062636 5.695910 13.050705 12.424806 32 H 2.755073 3.852742 4.315585 3.987790 4.825616 33 H 4.123169 4.469143 3.606041 5.447040 5.719302 34 H 2.910279 4.163721 4.704235 4.191135 5.159051 35 H 4.555766 3.809458 4.073706 5.577767 4.969613 36 H 3.369480 2.982259 5.339669 4.155671 3.834380 37 H 4.557632 4.613489 4.324916 5.525965 5.569881 38 H 3.982488 2.869286 4.856451 5.030295 4.181510 39 H 3.354752 1.084362 6.523148 3.870344 2.149567 40 H 2.154353 3.869837 8.649260 1.083845 3.414577 41 H 3.846281 2.167089 8.856645 3.404227 1.084597 42 H 3.341527 4.592678 7.102534 3.975455 5.091751 43 H 7.564462 8.277866 2.219426 8.918622 9.546613 44 H 5.478693 4.609676 7.993444 5.953671 5.143693 45 H 9.244143 9.483560 2.740953 10.616245 10.832786 46 H 7.269411 6.484544 2.665090 8.521119 7.848080 47 H 11.231832 11.093010 4.655647 12.598361 12.475329 48 H 9.691946 8.685580 4.627891 10.911072 10.009287 21 22 23 24 25 21 C 0.000000 22 C 6.849495 0.000000 23 C 4.711825 8.832856 0.000000 24 C 7.852178 2.536644 9.743750 0.000000 25 C 2.089294 7.648474 5.229323 7.995071 0.000000 26 C 8.949782 3.030956 11.057626 1.403473 9.165833 27 C 7.971378 3.767824 9.667404 1.403505 7.758933 28 C 9.994976 4.412488 12.146398 2.425018 9.998911 29 C 9.125988 4.951057 10.889775 2.425727 8.721742 30 C 10.077327 5.213107 12.073613 2.799685 9.799694 31 C 11.311757 6.618128 13.332957 4.228407 10.884337 32 H 4.796548 4.234263 4.853918 5.688910 5.923793 33 H 3.248407 3.773306 6.102192 4.621287 3.889509 34 H 2.646330 4.489592 5.142843 5.970722 4.132385 35 H 6.303333 4.869995 5.723094 4.862311 6.451330 36 H 5.961970 5.803353 4.325363 6.374607 6.414454 37 H 6.875575 4.698629 5.949621 5.372054 7.496533 38 H 3.672594 5.579577 5.078004 5.532300 3.131670 39 H 4.559226 7.205420 3.375397 7.308481 4.110691 40 H 4.631325 8.527538 2.163943 9.962751 5.926247 41 H 5.524778 9.388721 2.146486 9.745490 5.210340 42 H 1.080774 6.916227 4.802492 8.238599 3.149204 43 H 7.579727 1.081174 9.805461 2.945986 8.442055 44 H 3.134549 8.478615 5.777615 8.575098 1.081183 45 H 9.131443 2.740013 11.321414 2.164348 9.572120 46 H 7.311608 4.027719 8.745541 2.147847 6.989714 47 H 10.879096 5.078146 13.147018 3.409883 10.942474 48 H 9.426473 5.892528 11.024532 3.410878 8.792677 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385752 2.792130 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810797 6.133182 8.076620 7.511538 8.385876 33 H 5.724386 4.895975 6.816130 6.134529 6.995079 34 H 7.015033 6.414481 8.233591 7.726773 8.550252 35 H 6.185123 4.659419 7.122892 5.839897 6.977644 36 H 7.660148 6.339119 8.714176 7.572915 8.678974 37 H 6.511176 5.576168 7.607983 6.820498 7.745760 38 H 6.871682 5.155614 7.717112 6.230597 7.441085 39 H 8.702781 6.878863 9.573661 7.943398 9.239123 40 H 11.147488 10.186876 12.372488 11.510646 12.542068 41 H 11.132478 9.362707 12.047101 10.425154 11.728352 42 H 9.271475 8.518654 10.398824 9.731392 10.610557 43 H 2.928852 4.310675 4.260673 5.311944 5.293275 44 H 9.748495 8.188543 10.473227 9.032662 10.147903 45 H 1.085346 3.406744 2.133778 3.877943 3.390501 46 H 3.396213 1.084754 3.876783 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309355 3.303982 0.000000 34 H 9.912824 2.579371 1.778662 0.000000 35 H 8.217113 3.061716 4.284149 4.725225 0.000000 36 H 9.953921 2.502140 4.741705 4.522136 1.775777 37 H 9.051950 2.484732 4.904952 4.855754 1.774354 38 H 8.605604 4.033141 2.563487 3.473500 3.483805 39 H 10.378833 4.304977 4.507522 4.623124 3.487066 40 H 13.891598 4.520962 6.126240 4.664257 6.458977 41 H 12.858583 5.803243 6.570948 6.162876 5.525968 42 H 11.892942 4.724583 3.642833 2.544933 6.709837 43 H 6.627479 5.173073 4.589442 5.255193 5.932666 44 H 11.138052 6.857029 4.779223 5.183976 7.047200 45 H 4.583340 6.843551 5.939833 7.040141 6.644431 46 H 4.598432 5.560625 4.395103 5.900960 3.816727 47 H 2.673128 8.957986 7.712808 9.080668 8.138802 48 H 2.673348 8.040057 6.619340 8.252103 6.065524 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980340 4.820128 0.000000 39 H 3.124393 4.665272 2.398592 0.000000 40 H 4.969995 6.186919 6.007064 4.954111 0.000000 41 H 4.499875 6.269565 4.735214 2.501857 4.302801 42 H 6.195900 7.014791 4.497615 5.228001 4.226825 43 H 6.849550 5.675904 6.556647 8.260309 9.372231 44 H 7.090362 8.242532 3.650660 4.468125 6.717307 45 H 7.969075 6.712075 7.408443 9.222391 11.205151 46 H 5.512146 4.976988 4.232343 5.850548 9.411803 47 H 9.699178 8.516384 8.753546 10.636387 13.287844 48 H 7.820459 7.240705 6.313613 7.907069 11.835615 41 42 43 44 45 41 H 0.000000 42 H 5.993202 0.000000 43 H 10.431611 7.580621 0.000000 44 H 5.416044 4.166238 9.274740 0.000000 45 H 11.589198 9.332450 2.283422 10.237124 0.000000 46 H 8.332980 7.921701 4.776217 7.390872 4.298440 47 H 13.104484 11.238340 4.718204 11.425910 2.460106 48 H 10.350579 10.121276 6.331642 8.982986 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865685 0.0628655 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6248666063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5705875473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 593. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001060 -0.000001482 -0.000001210 2 9 0.000000736 -0.000001038 0.000000930 3 9 -0.000000598 0.000000912 0.000002320 4 8 -0.000000451 0.000000717 0.000000488 5 7 0.000000129 -0.000000396 0.000002249 6 7 0.000000019 -0.000000123 -0.000001256 7 7 -0.000000084 0.000000113 0.000002154 8 7 0.000000153 -0.000000619 0.000003711 9 7 -0.000000691 0.000000963 -0.000002925 10 6 -0.000000046 0.000000047 0.000000516 11 6 0.000000094 -0.000000189 -0.000000595 12 6 0.000000494 -0.000000708 0.000001046 13 6 -0.000000215 0.000000286 0.000001002 14 6 -0.000000375 0.000000532 -0.000001167 15 6 0.000000481 -0.000000618 -0.000001055 16 6 0.000000164 -0.000000243 0.000001052 17 6 -0.000000705 0.000001060 0.000001303 18 6 0.000000363 -0.000000662 -0.000001664 19 6 0.000000070 -0.000000070 0.000001602 20 6 -0.000000839 0.000001288 0.000001739 21 6 0.000000637 -0.000000706 0.000002841 22 6 0.000000961 -0.000001567 -0.000001596 23 6 -0.000000476 0.000000702 0.000001929 24 6 0.000000308 -0.000000318 -0.000001899 25 6 0.000000059 0.000000407 0.000003349 26 6 0.000000547 -0.000000791 -0.000002428 27 6 -0.000000334 0.000000481 -0.000001724 28 6 0.000000246 -0.000000433 -0.000002795 29 6 -0.000000428 0.000000797 -0.000001854 30 6 -0.000000181 0.000000382 -0.000002514 31 6 -0.000000680 0.000000616 -0.000002616 32 1 0.000000429 -0.000000639 -0.000000526 33 1 0.000000509 -0.000000702 0.000000789 34 1 0.000000831 -0.000001188 0.000000957 35 1 -0.000000688 0.000000959 -0.000001174 36 1 -0.000000539 0.000000787 -0.000000824 37 1 -0.000000248 0.000000332 -0.000001886 38 1 -0.000000481 0.000000753 0.000001171 39 1 -0.000001024 0.000001486 0.000001176 40 1 0.000000387 -0.000000516 0.000001720 41 1 -0.000001283 0.000001892 0.000001961 42 1 0.000000969 -0.000001255 0.000002653 43 1 0.000001335 -0.000001964 -0.000001962 44 1 -0.000000447 0.000000720 0.000003742 45 1 0.000000911 -0.000001399 -0.000002690 46 1 -0.000000577 0.000000804 -0.000001240 47 1 0.000000499 -0.000000814 -0.000003117 48 1 -0.000001003 0.000001405 -0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000040 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -3.68D-11 DEPred=-3.26D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00279 0.00355 0.00375 0.00604 Eigenvalues --- 0.00754 0.01019 0.01258 0.01422 0.01516 Eigenvalues --- 0.01817 0.01877 0.01899 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02165 0.02170 Eigenvalues --- 0.02180 0.02197 0.02200 0.02203 0.02222 Eigenvalues --- 0.02224 0.02243 0.02246 0.02254 0.02266 Eigenvalues --- 0.02435 0.02481 0.02513 0.02780 0.04048 Eigenvalues --- 0.04857 0.05130 0.05228 0.05607 0.05632 Eigenvalues --- 0.05686 0.05759 0.06048 0.06675 0.06722 Eigenvalues --- 0.07830 0.08094 0.08473 0.09179 0.12694 Eigenvalues --- 0.14457 0.15362 0.15874 0.15941 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16038 0.16105 0.16190 0.16455 0.17040 Eigenvalues --- 0.17355 0.19437 0.20545 0.21797 0.22178 Eigenvalues --- 0.22604 0.22784 0.23307 0.23922 0.23986 Eigenvalues --- 0.24532 0.24651 0.24859 0.24983 0.24999 Eigenvalues --- 0.25254 0.25372 0.25861 0.26417 0.27738 Eigenvalues --- 0.27931 0.28740 0.29724 0.31293 0.32108 Eigenvalues --- 0.32630 0.33719 0.34199 0.34430 0.34452 Eigenvalues --- 0.34575 0.34612 0.34881 0.35124 0.35343 Eigenvalues --- 0.35359 0.35389 0.35434 0.35506 0.35526 Eigenvalues --- 0.35579 0.35892 0.35913 0.36003 0.36459 Eigenvalues --- 0.36840 0.40908 0.41574 0.42319 0.42736 Eigenvalues --- 0.42872 0.44534 0.44751 0.45206 0.45975 Eigenvalues --- 0.46524 0.46594 0.47113 0.47440 0.47586 Eigenvalues --- 0.48757 0.49134 0.49535 0.50033 0.52132 Eigenvalues --- 0.52627 0.53814 0.55089 0.56316 0.60547 Eigenvalues --- 0.65105 0.66733 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.06100259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53560668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 -0.00000 0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 -0.00000 0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59521 0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 -0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 0.00000 0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 -0.00000 0.00000 0.00000 0.00000 1.90685 A27 2.14272 -0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A29 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 -0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A40 2.04583 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2.10917 A59 2.25236 -0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A63 2.12481 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 -0.00000 0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A70 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09949 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 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0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.686491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638990 2.626430 2 9 0 -3.561649 -1.007035 1.755031 3 9 0 -6.954970 -0.903886 -1.475097 4 8 0 -0.769903 0.271057 -1.207620 5 7 0 -2.133215 1.985802 0.761344 6 7 0 1.554912 -1.070616 0.258098 7 7 0 -1.851439 2.695575 -0.352828 8 7 0 -3.721106 3.485811 0.630725 9 7 0 8.609274 0.937883 -1.742050 10 6 0 -1.496750 -0.217850 -0.104322 11 6 0 -0.874033 -1.585070 0.303031 12 6 0 -1.376475 0.793109 1.064111 13 6 0 -2.971582 -0.418594 -0.466096 14 6 0 -0.802569 -2.538097 -0.891378 15 6 0 0.487890 -1.409699 0.913363 16 6 0 -3.934056 -0.797482 0.470323 17 6 0 -3.418298 -0.213273 -1.772516 18 6 0 2.654010 -0.966718 1.078907 19 6 0 -5.274723 -0.967021 0.163347 20 6 0 -4.753373 -0.372541 -2.132669 21 6 0 -3.254781 2.458970 1.323911 22 6 0 2.409502 -1.237997 2.402785 23 6 0 -5.661458 -0.746983 -1.152189 24 6 0 3.940790 -0.572510 0.493115 25 6 0 -2.832356 3.583623 -0.385435 26 6 0 5.137850 -0.647821 1.221888 27 6 0 3.979200 -0.104897 -0.829643 28 6 0 6.340129 -0.258956 0.653013 29 6 0 5.176220 0.285140 -1.410119 30 6 0 6.364364 0.211216 -0.668909 31 6 0 7.601660 0.611566 -1.260571 32 1 0 -1.533391 -2.010645 1.066527 33 1 0 -0.325141 1.061989 1.190478 34 1 0 -1.757282 0.384014 1.998539 35 1 0 -0.132290 -2.136771 -1.652869 36 1 0 -1.793758 -2.675063 -1.331695 37 1 0 -0.426239 -3.513797 -0.573181 38 1 0 -0.982262 1.221361 -1.282222 39 1 0 -2.686464 0.073356 -2.519579 40 1 0 -5.988973 -1.257774 0.924943 41 1 0 -5.090598 -0.211214 -3.150806 42 1 0 -3.680009 2.036106 2.223043 43 1 0 3.092599 -1.213887 3.240480 44 1 0 -2.898004 4.326870 -1.167887 45 1 0 5.136324 -1.024518 2.239765 46 1 0 3.052984 -0.050206 -1.391626 47 1 0 7.262526 -0.321483 1.221368 48 1 0 5.199154 0.648762 -2.432480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453064 0.000000 3 F 8.767766 4.686043 0.000000 4 O 4.548281 4.266693 6.301356 0.000000 5 N 4.998463 3.461922 6.049899 2.945469 0.000000 6 N 2.562217 5.331421 8.686187 3.058298 4.816350 7 N 5.872026 4.590992 6.345205 2.789027 1.350761 8 N 7.093728 4.634130 5.844810 4.735373 2.188262 9 N 9.345860 12.811855 15.675109 9.418027 11.079990 10 C 3.816629 2.888565 5.669377 1.408760 2.451641 11 C 2.840607 3.108972 6.372091 2.395437 3.814016 12 C 3.594123 2.914253 6.359794 2.408574 1.444590 13 C 4.997297 2.372309 4.137749 2.423400 2.826762 14 C 3.952591 4.118270 6.392449 2.827088 4.996775 15 C 1.749533 4.155636 7.833055 2.984218 4.292170 16 C 5.233072 1.353911 3.594705 3.737530 3.327820 17 C 6.231869 3.618591 3.615723 2.750941 3.592744 18 C 2.537024 6.252454 9.942806 4.299242 5.633449 19 C 6.551978 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560956 21 C 5.882442 3.506169 5.730152 4.167760 1.340999 22 C 1.712832 6.010621 10.141150 5.041913 5.807192 23 C 7.503365 3.595658 1.342408 4.996678 4.855741 24 C 3.976172 7.620225 11.077060 5.078852 6.596245 25 C 7.017650 5.117382 6.190400 3.987831 2.087327 26 C 4.703867 8.723219 12.392562 6.453557 7.747029 27 C 4.966415 8.022393 10.982306 4.778931 6.653110 28 C 6.078150 9.990959 13.479779 7.368544 8.766312 29 C 6.285276 9.382870 12.189495 5.949588 7.812512 30 C 6.760077 10.290060 13.390221 7.154827 8.797933 31 C 8.184798 11.676180 14.636874 8.378653 10.037154 32 H 2.797877 2.365397 6.089194 3.310714 4.052717 33 H 3.245517 3.882598 7.411113 2.564033 2.075263 34 H 3.289416 2.291299 6.382851 3.356655 2.058567 35 H 4.399457 4.964936 6.935457 2.530303 5.179549 36 H 4.822716 3.928821 5.458548 3.121425 5.120517 37 H 3.893333 4.640606 7.088682 3.853017 5.911033 38 H 5.147077 4.565510 6.342484 0.976595 2.466824 39 H 6.425513 4.495052 4.501787 2.330992 3.837706 40 H 6.969959 2.577561 2.611241 5.841562 5.041272 41 H 8.344876 5.199833 2.600707 4.762033 5.373817 42 H 5.777284 3.081192 5.748492 4.832553 2.128772 43 H 2.449856 6.821169 11.103441 6.075326 6.610087 44 H 7.960189 6.118367 6.626776 4.580394 3.128488 45 H 4.436771 8.711486 12.649669 6.960352 8.005869 46 H 4.891803 7.387173 10.044644 3.840772 5.973045 47 H 6.782422 10.858984 14.482655 8.412551 9.685821 48 H 7.109022 9.850309 12.290241 6.105128 8.108750 6 7 8 9 10 6 N 0.000000 7 N 5.114749 0.000000 8 N 6.981136 2.255550 0.000000 9 N 7.602544 10.697940 12.812504 0.000000 10 C 3.189232 2.945438 4.382369 10.302892 0.000000 11 C 2.483235 4.439526 5.824693 10.024009 1.556600 12 C 3.565972 2.419232 3.596633 10.373556 1.549755 13 C 4.630198 3.311434 4.124219 11.729633 1.531766 14 C 3.005414 5.364838 6.864556 10.069204 2.546545 15 C 1.297261 4.891725 6.462318 8.861108 2.528830 16 C 5.499855 4.149255 4.291582 12.854618 2.570340 17 C 5.439784 3.596103 4.421593 12.082573 2.544649 18 C 1.375696 5.980078 7.788966 6.859334 4.380599 19 C 6.831077 5.039833 4.739186 14.143004 3.860826 20 C 6.782148 4.582837 4.856831 13.432428 3.839755 21 C 6.060287 2.199273 1.323771 12.347858 3.506548 22 C 2.314740 6.420437 7.939705 7.768609 4.752377 23 C 7.360003 5.196771 4.986010 14.381951 4.326985 24 C 2.448624 6.704172 8.671422 5.391844 5.481748 25 C 6.428390 1.323590 1.353523 11.821643 4.039068 26 C 3.734313 7.906212 9.793748 4.832201 6.779501 27 C 2.827183 6.485857 8.620938 4.832956 5.524932 28 C 4.869605 8.766000 10.735559 3.509668 7.873495 29 C 4.211282 7.504403 9.673250 3.510286 6.818111 30 C 5.062930 8.589026 10.683105 2.592161 7.893033 31 C 6.457496 9.722560 11.833990 1.163439 9.209013 32 H 3.327887 4.925874 5.931868 10.929573 2.141575 33 H 2.991979 2.716612 4.209610 9.404195 2.164986 34 H 4.014438 3.298652 3.917738 11.034684 2.202757 35 H 2.763174 5.291233 7.050378 9.266951 2.818157 36 H 4.039217 5.459419 6.747009 11.020201 2.762707 37 H 3.253477 6.374641 7.829435 10.140226 3.497011 38 H 3.750066 1.947446 4.035885 9.606735 1.929631 39 H 5.197444 3.502586 4.758125 11.355423 2.708078 40 H 7.575613 5.863519 5.266060 15.001419 4.724500 41 H 7.518112 5.173998 5.462919 13.819967 4.711354 42 H 6.396650 3.227024 2.153791 12.959727 3.906861 43 H 3.358514 7.255292 8.678973 7.738826 5.765580 44 H 7.141061 2.102556 2.149391 12.009676 4.873311 45 H 4.093366 8.330033 10.069069 5.636244 7.081181 46 H 2.450927 5.715923 7.904531 5.654332 4.731314 47 H 5.836604 9.728571 11.639782 3.490211 8.859634 48 H 4.845201 7.630548 9.849017 3.491303 7.141882 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062315 0.000000 15 C 1.502696 2.889799 3.853977 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832777 4.486056 17 C 3.558512 3.637073 1.395867 3.608774 4.889140 18 C 3.664892 4.397956 5.859587 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856015 5.828052 20 C 4.738369 4.793912 2.440157 4.673252 6.150191 21 C 4.802542 2.524009 3.400691 5.990953 5.398400 22 C 3.912930 4.500117 6.152882 4.781126 2.437304 23 C 5.073411 5.064085 2.795353 5.185066 6.520750 24 C 4.923813 5.519443 6.980305 5.317877 3.577711 25 C 5.569956 3.465219 4.005450 6.469271 6.135485 26 C 6.153493 6.673649 8.286418 6.582372 4.722052 27 C 5.198820 5.751171 6.967348 5.365593 4.114586 28 C 7.343378 7.798834 9.380078 7.654918 5.969983 29 C 6.560345 7.022653 8.232442 6.632170 5.500135 30 C 7.521017 7.953775 9.359363 7.679397 6.297927 31 C 8.894236 9.275991 10.652974 8.982636 7.708257 32 H 1.094894 2.808143 2.636656 2.155388 2.114279 33 H 2.845306 1.092505 3.455433 4.186010 2.616687 34 H 2.744479 1.088819 2.862364 4.219221 3.071776 35 H 2.163354 4.184994 3.524506 1.090966 2.738395 36 H 2.169402 4.235826 2.688528 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417453 2.704238 3.783989 3.728862 39 H 3.741979 3.882905 2.130751 3.608294 4.905208 40 H 5.162995 5.049815 3.426932 5.642432 6.478655 41 H 5.621022 5.706917 3.426500 5.376485 7.005239 42 H 4.967179 2.862593 3.709297 6.237195 5.564190 43 H 4.949803 5.360712 7.151607 5.830790 3.498331 44 H 6.419587 4.447958 4.797640 7.182971 6.978832 45 H 6.339522 6.863124 8.568953 6.882255 4.849293 46 H 4.544131 5.134386 6.106366 4.615749 3.706872 47 H 8.285143 8.712025 10.372749 8.626867 6.868390 48 H 7.025427 7.448885 8.471531 6.967909 6.134162 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618280 6.750646 0.000000 19 C 1.385772 2.786039 7.981419 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434313 4.093345 6.834411 4.143004 4.712874 22 C 6.645990 7.241992 1.373327 8.008484 8.522097 23 C 2.370446 2.387765 8.612380 1.388746 1.387864 24 C 7.878092 7.708328 1.467772 9.229846 9.084228 25 C 4.597841 4.084574 7.276683 5.193715 4.732269 26 C 9.104215 9.075404 2.508306 10.471106 10.448212 27 C 8.049174 7.458132 2.478191 9.346891 8.833308 28 C 10.289911 10.055456 3.777537 11.646713 11.438476 29 C 9.365109 8.616583 3.758183 10.642646 9.977548 30 C 10.410224 9.853863 4.267213 11.728138 11.228866 31 C 11.749645 11.062636 5.695909 13.050698 12.424809 32 H 2.755071 3.852737 4.315585 3.987787 4.825611 33 H 4.123169 4.469144 3.606028 5.447040 5.719303 34 H 2.910279 4.163722 4.704221 4.191135 5.159052 35 H 4.555773 3.809463 4.073708 5.577775 4.969620 36 H 3.369489 2.982258 5.339671 4.155680 3.834383 37 H 4.557636 4.613489 4.324921 5.525970 5.569882 38 H 3.982490 2.869291 4.856449 5.030298 4.181515 39 H 3.354752 1.084362 6.523153 3.870344 2.149567 40 H 2.154353 3.869837 8.649254 1.083845 3.414577 41 H 3.846281 2.167089 8.856648 3.404227 1.084597 42 H 3.341524 4.592678 7.102521 3.975453 5.091750 43 H 7.564459 8.277870 2.219426 8.918618 9.546616 44 H 5.478697 4.609683 7.993436 5.953676 5.143702 45 H 9.244147 9.483569 2.740951 10.616247 10.832791 46 H 7.269387 6.484532 2.665091 8.521102 7.848073 47 H 11.231834 11.093018 4.655646 12.598362 12.475336 48 H 9.691925 8.685571 4.627891 10.911058 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849498 0.000000 23 C 4.711825 8.832855 0.000000 24 C 7.852154 2.536643 9.743749 0.000000 25 C 2.089294 7.648481 5.229329 7.995048 0.000000 26 C 8.949793 3.030959 11.057628 1.403472 9.165849 27 C 7.971303 3.767819 9.667399 1.403505 7.758852 28 C 9.994975 4.412489 12.146400 2.425018 9.998914 29 C 9.125910 4.951052 10.889770 2.425726 8.721655 30 C 10.077284 5.213104 12.073612 2.799684 9.799650 31 C 11.311708 6.618124 13.332956 4.228406 10.884286 32 H 4.796549 4.234262 4.853914 5.688910 5.923795 33 H 3.248407 3.773313 6.102193 4.621263 3.889507 34 H 2.646331 4.489590 5.142843 5.970700 4.132386 35 H 6.303332 4.869992 5.723102 4.862318 6.451330 36 H 5.961973 5.803351 4.325370 6.374613 6.414456 37 H 6.875576 4.698623 5.949625 5.372066 7.496534 38 H 3.672593 5.579586 5.078008 5.532290 3.131670 39 H 4.559227 7.205427 3.375398 7.308485 4.110697 40 H 4.631325 8.527531 2.163943 9.962744 5.926251 41 H 5.524780 9.388725 2.146486 9.745495 5.210348 42 H 1.080774 6.916227 4.802490 8.238575 3.149204 43 H 7.579732 1.081174 9.805460 2.945983 8.442065 44 H 3.134549 8.478623 5.777622 8.575077 1.081183 45 H 9.131490 2.740020 11.321417 2.164347 9.572173 46 H 7.311497 4.027713 8.745532 2.147847 6.989589 47 H 10.879116 5.078148 13.147022 3.409882 10.942500 48 H 9.426364 5.892521 11.024526 3.410878 8.792552 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717692 2.451749 2.451872 1.428722 32 H 6.810792 6.133188 8.076617 7.511544 8.385877 33 H 5.724396 4.895902 6.816127 6.134458 6.995041 34 H 7.015035 6.414426 8.233584 7.726718 8.550220 35 H 6.185109 4.659459 7.122885 5.839937 6.977659 36 H 7.660136 6.339151 8.714170 7.572948 8.678988 37 H 6.511158 5.576223 7.607975 6.820552 7.745784 38 H 6.871694 5.155569 7.717117 6.230552 7.441066 39 H 8.702790 6.878860 9.573670 7.943397 9.239127 40 H 11.147485 10.186863 12.372484 11.510632 12.542059 41 H 11.132485 9.362709 12.047110 10.425158 11.728359 42 H 9.271484 8.518584 10.398821 9.731318 10.610515 43 H 2.928856 4.310665 4.260673 5.311933 5.293268 44 H 9.748514 8.188461 10.473231 9.032572 10.147859 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396214 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309314 3.303985 0.000000 34 H 9.912788 2.579374 1.778662 0.000000 35 H 8.217130 3.061716 4.284143 4.725223 0.000000 36 H 9.953937 2.502141 4.741703 4.522139 1.775778 37 H 9.051977 2.484732 4.904950 4.855754 1.774354 38 H 8.605582 4.033141 2.563484 3.473498 3.483803 39 H 10.378837 4.304973 4.507523 4.623124 3.487069 40 H 13.891588 4.520959 6.126240 4.664257 6.458986 41 H 12.858591 5.803238 6.570950 6.162876 5.525975 42 H 11.892895 4.724584 3.642834 2.544934 6.709837 43 H 6.627472 5.173073 4.589452 5.255192 5.932663 44 H 11.137998 6.857031 4.779221 5.183976 7.047200 45 H 4.583340 6.843540 5.939874 7.040167 6.644396 46 H 4.598432 5.560636 4.394993 5.900883 3.816801 47 H 2.673128 8.957980 7.712823 9.080675 8.138785 48 H 2.673347 8.040066 6.619246 8.252031 6.065582 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980338 4.820126 0.000000 39 H 3.124388 4.665271 2.398598 0.000000 40 H 4.970006 6.186925 6.007066 4.954111 0.000000 41 H 4.499875 6.269566 4.735219 2.501857 4.302801 42 H 6.195903 7.014792 4.497614 5.228000 4.226821 43 H 6.849547 5.675897 6.556657 8.260317 9.372224 44 H 7.090363 8.242533 3.650661 4.468132 6.717312 45 H 7.969043 6.712025 7.408472 9.222401 11.205151 46 H 5.512201 4.977078 4.232264 5.850538 9.411785 47 H 9.699162 8.516359 8.753563 10.636399 13.287842 48 H 7.820509 7.240783 6.313547 7.907063 11.835598 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431616 7.580623 0.000000 44 H 5.416054 4.166238 9.274751 0.000000 45 H 11.589204 9.332493 2.283441 10.237180 0.000000 46 H 8.332980 7.921599 4.776205 7.390744 4.298440 47 H 13.104493 11.238357 4.718209 11.425939 2.460107 48 H 10.350582 10.121174 6.331629 8.982853 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865683 0.0628658 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6254657942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5711867176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3367 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2538 973. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001092 -0.000001779 -0.000001356 2 9 0.000000715 -0.000001021 0.000000817 3 9 -0.000000552 0.000000919 0.000002342 4 8 -0.000000465 0.000000701 0.000000576 5 7 0.000000707 -0.000000655 0.000001776 6 7 0.000000251 -0.000000242 -0.000001217 7 7 -0.000000148 0.000000439 0.000002777 8 7 0.000000512 0.000000098 0.000003506 9 7 -0.000000639 0.000000973 -0.000002953 10 6 -0.000000020 0.000000067 0.000000492 11 6 0.000000117 -0.000000087 -0.000000509 12 6 0.000000382 -0.000000552 0.000001080 13 6 -0.000000131 0.000000301 0.000000976 14 6 -0.000000338 0.000000481 -0.000001174 15 6 0.000000190 -0.000000469 -0.000000915 16 6 0.000000207 -0.000000295 0.000001301 17 6 -0.000000744 0.000001068 0.000001272 18 6 0.000000565 -0.000000750 -0.000001599 19 6 0.000000113 -0.000000081 0.000001645 20 6 -0.000000889 0.000001285 0.000001750 21 6 0.000000451 -0.000000820 0.000002688 22 6 0.000001010 -0.000001245 -0.000001835 23 6 -0.000000511 0.000000718 0.000001762 24 6 0.000000034 -0.000000362 -0.000001929 25 6 -0.000000460 -0.000000126 0.000003195 26 6 0.000000474 -0.000000763 -0.000002458 27 6 -0.000000311 0.000000417 -0.000001619 28 6 0.000000334 -0.000000446 -0.000002616 29 6 -0.000000708 0.000000757 -0.000001960 30 6 -0.000000302 0.000000310 -0.000002394 31 6 -0.000000411 0.000000696 -0.000002730 32 1 0.000000437 -0.000000634 -0.000000566 33 1 0.000000501 -0.000000761 0.000000796 34 1 0.000000817 -0.000001195 0.000000979 35 1 -0.000000670 0.000000967 -0.000001204 36 1 -0.000000564 0.000000794 -0.000000831 37 1 -0.000000252 0.000000324 -0.000001878 38 1 -0.000000564 0.000000753 0.000001115 39 1 -0.000001002 0.000001522 0.000001141 40 1 0.000000350 -0.000000527 0.000001713 41 1 -0.000001262 0.000001893 0.000001991 42 1 0.000000871 -0.000001398 0.000002891 43 1 0.000001289 -0.000001954 -0.000001928 44 1 -0.000000408 0.000000657 0.000003842 45 1 0.000000927 -0.000001349 -0.000002651 46 1 -0.000000531 0.000000765 -0.000001244 47 1 0.000000494 -0.000000770 -0.000003129 48 1 -0.000000954 0.000001377 -0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001292 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 0.000000061 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 7.64D-11 DEPred=-1.69D-11 R=-4.53D+00 Trust test=-4.53D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00257 0.00365 0.00371 0.00614 Eigenvalues --- 0.00743 0.01022 0.01301 0.01421 0.01516 Eigenvalues --- 0.01815 0.01880 0.01898 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02155 0.02165 0.02169 Eigenvalues --- 0.02181 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02242 0.02244 0.02253 0.02266 0.02282 Eigenvalues --- 0.02437 0.02487 0.02515 0.02780 0.04050 Eigenvalues --- 0.04857 0.05130 0.05232 0.05616 0.05635 Eigenvalues --- 0.05686 0.05764 0.06073 0.06687 0.06726 Eigenvalues --- 0.07836 0.08104 0.08496 0.09176 0.12693 Eigenvalues --- 0.14522 0.15375 0.15866 0.15942 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16036 0.16103 0.16182 0.16452 0.17044 Eigenvalues --- 0.17383 0.19411 0.20529 0.21848 0.22183 Eigenvalues --- 0.22631 0.22785 0.23306 0.23921 0.24030 Eigenvalues --- 0.24524 0.24675 0.24859 0.24990 0.25005 Eigenvalues --- 0.25253 0.25380 0.25873 0.26416 0.27730 Eigenvalues --- 0.27907 0.28747 0.29730 0.31307 0.32151 Eigenvalues --- 0.32642 0.33765 0.34201 0.34444 0.34453 Eigenvalues --- 0.34569 0.34614 0.34882 0.35129 0.35343 Eigenvalues --- 0.35362 0.35389 0.35437 0.35508 0.35529 Eigenvalues --- 0.35579 0.35893 0.35934 0.36051 0.36429 Eigenvalues --- 0.36870 0.41092 0.41598 0.42319 0.42681 Eigenvalues --- 0.42843 0.44557 0.44789 0.45264 0.46031 Eigenvalues --- 0.46525 0.46607 0.47147 0.47441 0.47649 Eigenvalues --- 0.48838 0.49165 0.49534 0.50016 0.52168 Eigenvalues --- 0.52607 0.53844 0.55165 0.56288 0.60519 Eigenvalues --- 0.65088 0.66727 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.96073632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40600 0.59400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 -0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55852 -0.00000 -0.00000 0.00000 -0.00000 2.55852 R4 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 -0.00000 -0.00000 0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 -0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 0.00000 -0.00000 0.00000 -0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 0.00000 2.59969 R12 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 -0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 0.00000 0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 0.00000 0.00000 -0.00000 0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 -0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 -0.00000 0.00000 0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 -0.00000 -0.00000 -0.00000 3.13899 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D121 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 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 0.000026 0.000004 NO Predicted change in Energy=-2.508958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638985 2.626428 2 9 0 -3.561652 -1.007048 1.755024 3 9 0 -6.954965 -0.903885 -1.475112 4 8 0 -0.769902 0.271071 -1.207611 5 7 0 -2.133224 1.985799 0.761359 6 7 0 1.554915 -1.070615 0.258096 7 7 0 -1.851449 2.695580 -0.352808 8 7 0 -3.721119 3.485806 0.630747 9 7 0 8.609280 0.937856 -1.742062 10 6 0 -1.496751 -0.217845 -0.104318 11 6 0 -0.874031 -1.585066 0.303027 12 6 0 -1.376481 0.793107 1.064121 13 6 0 -2.971581 -0.418590 -0.466097 14 6 0 -0.802565 -2.538086 -0.891386 15 6 0 0.487892 -1.409695 0.913361 16 6 0 -3.934056 -0.797487 0.470316 17 6 0 -3.418295 -0.213261 -1.772517 18 6 0 2.654012 -0.966714 1.078906 19 6 0 -5.274722 -0.967027 0.163336 20 6 0 -4.753368 -0.372530 -2.132674 21 6 0 -3.254792 2.458961 1.323927 22 6 0 2.409501 -1.237989 2.402784 23 6 0 -5.661455 -0.746981 -1.152199 24 6 0 3.940793 -0.572510 0.493112 25 6 0 -2.832369 3.583624 -0.385412 26 6 0 5.137847 -0.647780 1.221900 27 6 0 3.979210 -0.104944 -0.829662 28 6 0 6.340127 -0.258921 0.653023 29 6 0 5.176232 0.285085 -1.410140 30 6 0 6.364369 0.211203 -0.668916 31 6 0 7.601666 0.611546 -1.260581 32 1 0 -1.533389 -2.010647 1.066521 33 1 0 -0.325148 1.061989 1.190493 34 1 0 -1.757290 0.384006 1.998545 35 1 0 -0.132286 -2.136755 -1.652875 36 1 0 -1.793753 -2.675052 -1.331704 37 1 0 -0.426232 -3.513787 -0.573194 38 1 0 -0.982266 1.221374 -1.282209 39 1 0 -2.686459 0.073375 -2.519577 40 1 0 -5.988974 -1.257788 0.924928 41 1 0 -5.090591 -0.211196 -3.150811 42 1 0 -3.680020 2.036092 2.223057 43 1 0 3.092597 -1.213879 3.240481 44 1 0 -2.898018 4.326875 -1.167861 45 1 0 5.136316 -1.024437 2.239792 46 1 0 3.052998 -0.050284 -1.391655 47 1 0 7.262519 -0.321416 1.221389 48 1 0 5.199171 0.648671 -2.432515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548275 4.266692 6.301356 0.000000 5 N 4.998456 3.461923 6.049898 2.945469 0.000000 6 N 2.562217 5.331424 8.686188 3.058299 4.816359 7 N 5.872018 4.590991 6.345202 2.789027 1.350761 8 N 7.093721 4.634131 5.844808 4.735374 2.188262 9 N 9.345862 12.811864 15.675108 9.418031 11.080014 10 C 3.816625 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108972 6.372091 2.395437 3.814016 12 C 3.594116 2.914254 6.359793 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423400 2.826762 14 C 3.952594 4.118267 6.392447 2.827089 4.996775 15 C 1.749533 4.155637 7.833056 2.984216 4.292171 16 C 5.233073 1.353911 3.594705 3.737530 3.327820 17 C 6.231867 3.618591 3.615723 2.750942 3.592743 18 C 2.537025 6.252459 9.942806 4.299240 5.633454 19 C 6.551980 2.338735 2.347705 4.868859 4.352680 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882436 3.506170 5.730152 4.167761 1.340999 22 C 1.712832 6.010623 10.141151 5.041907 5.807189 23 C 7.503366 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620231 11.077060 5.078852 6.596255 25 C 7.017643 5.117381 6.190394 3.987830 2.087327 26 C 4.703867 8.723220 12.392561 6.453550 7.747019 27 C 4.966417 8.022405 10.982308 4.778943 6.653150 28 C 6.078150 9.990962 13.479778 7.368539 8.766309 29 C 6.285278 9.382882 12.189496 5.949598 7.812553 30 C 6.760078 10.290068 13.390221 7.154830 8.797952 31 C 8.184799 11.676189 14.636873 8.378656 10.037176 32 H 2.797878 2.365396 6.089196 3.310714 4.052716 33 H 3.245508 3.882598 7.411112 2.564032 2.075264 34 H 3.289412 2.291300 6.382851 3.356654 2.058567 35 H 4.399459 4.964934 6.935453 2.530305 5.179550 36 H 4.822718 3.928816 5.458545 3.121428 5.120517 37 H 3.893339 4.640603 7.088681 3.853018 5.911033 38 H 5.147071 4.565510 6.342482 0.976595 2.466824 39 H 6.425510 4.495052 4.501787 2.330993 3.837705 40 H 6.969962 2.577562 2.611241 5.841562 5.041272 41 H 8.344876 5.199833 2.600707 4.762033 5.373815 42 H 5.777279 3.081195 5.748494 4.832553 2.128772 43 H 2.449855 6.821172 11.103442 6.075319 6.610083 44 H 7.960181 6.118366 6.626769 4.580393 3.128487 45 H 4.436770 8.711483 12.649668 6.960340 8.005841 46 H 4.891805 7.387190 10.044647 3.840795 5.973107 47 H 6.782422 10.858983 14.482653 8.412542 9.685807 48 H 7.109024 9.850325 12.290243 6.105145 8.108808 6 7 8 9 10 6 N 0.000000 7 N 5.114757 0.000000 8 N 6.981144 2.255550 0.000000 9 N 7.602543 10.697966 12.812534 0.000000 10 C 3.189235 2.945437 4.382370 10.302899 0.000000 11 C 2.483235 4.439526 5.824693 10.024007 1.556600 12 C 3.565981 2.419232 3.596633 10.373575 1.549755 13 C 4.630200 3.311432 4.124219 11.729637 1.531766 14 C 3.005410 5.364838 6.864556 10.069194 2.546545 15 C 1.297261 4.891725 6.462319 8.861107 2.528830 16 C 5.499858 4.149253 4.291582 12.854623 2.570340 17 C 5.439784 3.596100 4.421592 12.082573 2.544649 18 C 1.375696 5.980082 7.788972 6.859335 4.380600 19 C 6.831079 5.039831 4.739185 14.143007 3.860826 20 C 6.782149 4.582833 4.856830 13.432426 3.839755 21 C 6.060296 2.199273 1.323771 12.347885 3.506549 22 C 2.314740 6.420432 7.939702 7.768611 4.752374 23 C 7.360004 5.196768 4.986009 14.381951 4.326985 24 C 2.448623 6.704182 8.671434 5.391845 5.481751 25 C 6.428398 1.323590 1.353523 11.821672 4.039067 26 C 3.734315 7.906200 9.793736 4.832201 6.779497 27 C 2.827180 6.485900 8.620983 4.832956 5.524945 28 C 4.869607 8.765996 10.735555 3.509668 7.873494 29 C 4.211279 7.504447 9.673297 3.510286 6.818123 30 C 5.062929 8.589046 10.683127 2.592161 7.893038 31 C 6.457495 9.722583 11.834017 1.163439 9.209018 32 H 3.327886 4.925873 5.931868 10.929572 2.141575 33 H 2.991990 2.716613 4.209611 9.404217 2.164986 34 H 4.014447 3.298652 3.917737 11.034703 2.202757 35 H 2.763171 5.291234 7.050379 9.266940 2.818157 36 H 4.039215 5.459419 6.747009 11.020191 2.762708 37 H 3.253471 6.374641 7.829435 10.140211 3.497011 38 H 3.750071 1.947447 4.035885 9.606748 1.929630 39 H 5.197444 3.502583 4.758124 11.355421 2.708079 40 H 7.575616 5.863518 5.266060 15.001424 4.724500 41 H 7.518111 5.173994 5.462917 13.819963 4.711354 42 H 6.396659 3.227024 2.153791 12.959753 3.906862 43 H 3.358514 7.255286 8.678968 7.738831 5.765577 44 H 7.141068 2.102556 2.149391 12.009707 4.873310 45 H 4.093371 8.330003 10.069035 5.636244 7.081173 46 H 2.450920 5.715992 7.904600 5.654333 4.731335 47 H 5.836607 9.728554 11.639764 3.490212 8.859629 48 H 4.845197 7.630613 9.849085 3.491303 7.141899 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905155 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832774 4.486057 17 C 3.558513 3.637072 1.395867 3.608773 4.889140 18 C 3.664892 4.397961 5.859588 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856012 5.828053 20 C 4.738370 4.793911 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398402 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064084 2.795353 5.185064 6.520751 24 C 4.923812 5.519453 6.980307 5.317873 3.577711 25 C 5.569955 3.465219 4.005447 6.469270 6.135485 26 C 6.153495 6.673643 8.286415 6.582381 4.722054 27 C 5.198816 5.751203 6.967356 5.365572 4.114584 28 C 7.343380 7.798833 9.380076 7.654923 5.969984 29 C 6.560342 7.022685 8.232449 6.632150 5.500133 30 C 7.521016 7.953790 9.359366 7.679390 6.297927 31 C 8.894235 9.276008 10.652978 8.982627 7.708257 32 H 1.094894 2.808142 2.636657 2.155388 2.114279 33 H 2.845307 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862364 4.219221 3.071779 35 H 2.163354 4.184995 3.524504 1.090966 2.738395 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704237 3.783990 3.728862 39 H 3.741980 3.882904 2.130751 3.608295 4.905207 40 H 5.162995 5.049815 3.426932 5.642429 6.478657 41 H 5.621023 5.706917 3.426500 5.376484 7.005238 42 H 4.967180 2.862593 3.709299 6.237196 5.564193 43 H 4.949803 5.360708 7.151606 5.830792 3.498331 44 H 6.419585 4.447958 4.797637 7.182970 6.978832 45 H 6.339529 6.863103 8.568948 6.882276 4.849298 46 H 4.544124 5.134436 6.106379 4.615712 3.706868 47 H 8.285146 8.712015 10.372746 8.626878 6.868392 48 H 7.025422 7.448928 8.471542 6.967879 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618283 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434313 4.093345 6.834417 4.143005 4.712873 22 C 6.645991 7.241990 1.373327 8.008485 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878095 7.708327 1.467772 9.229849 9.084228 25 C 4.597839 4.084569 7.276688 5.193712 4.732264 26 C 9.104214 9.075401 2.508306 10.471106 10.448209 27 C 8.049182 7.458135 2.478191 9.346897 8.833310 28 C 10.289911 10.055452 3.777537 11.646713 11.438473 29 C 9.365117 8.616585 3.758184 10.642652 9.977548 30 C 10.410229 9.853862 4.267214 11.728141 11.228865 31 C 11.749650 11.062636 5.695909 13.050701 12.424807 32 H 2.755072 3.852740 4.315585 3.987789 4.825614 33 H 4.123169 4.469144 3.606034 5.447040 5.719303 34 H 2.910279 4.163721 4.704228 4.191135 5.159051 35 H 4.555770 3.809461 4.073707 5.577771 4.969617 36 H 3.369485 2.982259 5.339670 4.155675 3.834382 37 H 4.557634 4.613490 4.324919 5.525967 5.569882 38 H 3.982488 2.869288 4.856450 5.030296 4.181512 39 H 3.354752 1.084362 6.523151 3.870344 2.149567 40 H 2.154353 3.869837 8.649257 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341527 4.592679 7.102527 3.975456 5.091752 43 H 7.564460 8.277868 2.219426 8.918620 9.546614 44 H 5.478694 4.609677 7.993440 5.953672 5.143695 45 H 9.244144 9.483564 2.740952 10.616245 10.832788 46 H 7.269401 6.484539 2.665090 8.521112 7.848077 47 H 11.231832 11.093013 4.655647 12.598361 12.475332 48 H 9.691937 8.685576 4.627891 10.911066 10.009286 21 22 23 24 25 21 C 0.000000 22 C 6.849496 0.000000 23 C 4.711825 8.832855 0.000000 24 C 7.852166 2.536644 9.743749 0.000000 25 C 2.089294 7.648477 5.229324 7.995060 0.000000 26 C 8.949784 3.030957 11.057627 1.403473 9.165837 27 C 7.971344 3.767822 9.667402 1.403505 7.758898 28 C 9.994972 4.412488 12.146399 2.425018 9.998909 29 C 9.125953 4.951055 10.889773 2.425727 8.721703 30 C 10.077306 5.213106 12.073612 2.799685 9.799673 31 C 11.311733 6.618126 13.332956 4.228407 10.884312 32 H 4.796549 4.234263 4.853916 5.688910 5.923793 33 H 3.248407 3.773309 6.102192 4.621275 3.889508 34 H 2.646330 4.489591 5.142843 5.970711 4.132385 35 H 6.303333 4.869994 5.723098 4.862314 6.451329 36 H 5.961972 5.803352 4.325367 6.374610 6.414454 37 H 6.875576 4.698626 5.949623 5.372060 7.496533 38 H 3.672594 5.579581 5.078005 5.532295 3.131669 39 H 4.559226 7.205423 3.375397 7.308483 4.110693 40 H 4.631326 8.527534 2.163943 9.962748 5.926248 41 H 5.524779 9.388723 2.146486 9.745492 5.210342 42 H 1.080774 6.916226 4.802493 8.238586 3.149204 43 H 7.579728 1.081174 9.805461 2.945984 8.442059 44 H 3.134549 8.478619 5.777616 8.575088 1.081183 45 H 9.131459 2.740016 11.321415 2.164348 9.572140 46 H 7.311560 4.027716 8.745537 2.147847 6.989661 47 H 10.879101 5.078147 13.147020 3.409883 10.942482 48 H 9.426425 5.892525 11.024529 3.410878 8.792623 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810795 6.133184 8.076619 7.511540 8.385876 33 H 5.724387 4.895943 6.816126 6.134497 6.995061 34 H 7.015031 6.414456 8.233586 7.726748 8.550236 35 H 6.185118 4.659436 7.122890 5.839914 6.977651 36 H 7.660144 6.339133 8.714174 7.572929 8.678980 37 H 6.511170 5.576191 7.607981 6.820522 7.745771 38 H 6.871686 5.155594 7.717113 6.230577 7.441076 39 H 8.702785 6.878862 9.573665 7.943398 9.239124 40 H 11.147486 10.186870 12.372485 11.510639 12.542063 41 H 11.132482 9.362708 12.047105 10.425156 11.728356 42 H 9.271475 8.518623 10.398819 9.731359 10.610536 43 H 2.928854 4.310671 4.260673 5.311940 5.293272 44 H 9.748501 8.188507 10.473226 9.032622 10.147882 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309335 3.303983 0.000000 34 H 9.912806 2.579372 1.778662 0.000000 35 H 8.217121 3.061716 4.284146 4.725224 0.000000 36 H 9.953928 2.502140 4.741704 4.522137 1.775778 37 H 9.051962 2.484732 4.904951 4.855754 1.774354 38 H 8.605593 4.033141 2.563486 3.473499 3.483804 39 H 10.378835 4.304975 4.507523 4.623124 3.487068 40 H 13.891593 4.520961 6.126240 4.664257 6.458982 41 H 12.858587 5.803241 6.570949 6.162876 5.525973 42 H 11.892919 4.724584 3.642833 2.544933 6.709838 43 H 6.627476 5.173073 4.589446 5.255192 5.932665 44 H 11.138026 6.857029 4.779222 5.183976 7.047200 45 H 4.583340 6.843546 5.939847 7.040149 6.644417 46 H 4.598432 5.560629 4.395056 5.900927 3.816758 47 H 2.673128 8.957984 7.712811 9.080668 8.138796 48 H 2.673348 8.040061 6.619299 8.252071 6.065548 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124391 4.665272 2.398594 0.000000 40 H 4.970001 6.186922 6.007065 4.954111 0.000000 41 H 4.499875 6.269566 4.735216 2.501857 4.302801 42 H 6.195902 7.014792 4.497615 5.228001 4.226825 43 H 6.849549 5.675901 6.556652 8.260313 9.372227 44 H 7.090361 8.242532 3.650660 4.468126 6.717308 45 H 7.969063 6.712056 7.408454 9.222396 11.205150 46 H 5.512169 4.977025 4.232310 5.850544 9.411795 47 H 9.699173 8.516376 8.753552 10.636392 13.287842 48 H 7.820480 7.240738 6.313585 7.907067 11.835607 41 42 43 44 45 41 H 0.000000 42 H 5.993203 0.000000 43 H 10.431613 7.580620 0.000000 44 H 5.416046 4.166238 9.274745 0.000000 45 H 11.589201 9.332464 2.283430 10.237145 0.000000 46 H 8.332981 7.921657 4.776212 7.390818 4.298440 47 H 13.104488 11.238342 4.718206 11.425919 2.460106 48 H 10.350581 10.121231 6.331637 8.982928 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6251907492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709116819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2811 2470. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001053 -0.000001548 -0.000001197 2 9 0.000000705 -0.000001022 0.000000841 3 9 -0.000000605 0.000000911 0.000002317 4 8 -0.000000477 0.000000708 0.000000504 5 7 0.000000324 -0.000000395 0.000002066 6 7 0.000000218 -0.000000143 -0.000001208 7 7 -0.000000215 0.000000164 0.000002394 8 7 0.000000226 -0.000000371 0.000003581 9 7 -0.000000747 0.000000944 -0.000002894 10 6 -0.000000029 0.000000076 0.000000479 11 6 0.000000097 -0.000000202 -0.000000569 12 6 0.000000424 -0.000000592 0.000001073 13 6 -0.000000207 0.000000264 0.000001016 14 6 -0.000000375 0.000000518 -0.000001152 15 6 0.000000384 -0.000000593 -0.000001030 16 6 0.000000194 -0.000000272 0.000001174 17 6 -0.000000692 0.000001062 0.000001302 18 6 0.000000416 -0.000000651 -0.000001637 19 6 0.000000106 -0.000000068 0.000001606 20 6 -0.000000868 0.000001288 0.000001725 21 6 0.000000643 -0.000000855 0.000002853 22 6 0.000001017 -0.000001475 -0.000001782 23 6 -0.000000463 0.000000707 0.000001911 24 6 0.000000179 -0.000000339 -0.000001911 25 6 0.000000006 0.000000287 0.000003289 26 6 0.000000402 -0.000000795 -0.000002479 27 6 -0.000000355 0.000000420 -0.000001559 28 6 0.000000256 -0.000000538 -0.000002496 29 6 -0.000000798 0.000000797 -0.000002016 30 6 -0.000000402 0.000000288 -0.000002358 31 6 -0.000000086 0.000000810 -0.000002903 32 1 0.000000427 -0.000000639 -0.000000538 33 1 0.000000513 -0.000000730 0.000000792 34 1 0.000000829 -0.000001194 0.000000975 35 1 -0.000000672 0.000000975 -0.000001193 36 1 -0.000000560 0.000000790 -0.000000835 37 1 -0.000000246 0.000000323 -0.000001882 38 1 -0.000000511 0.000000739 0.000001151 39 1 -0.000001010 0.000001502 0.000001154 40 1 0.000000375 -0.000000517 0.000001713 41 1 -0.000001272 0.000001892 0.000001972 42 1 0.000000926 -0.000001304 0.000002736 43 1 0.000001302 -0.000001972 -0.000001961 44 1 -0.000000444 0.000000703 0.000003779 45 1 0.000000932 -0.000001389 -0.000002695 46 1 -0.000000531 0.000000807 -0.000001240 47 1 0.000000555 -0.000000798 -0.000003133 48 1 -0.000000943 0.000001426 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 RMS 0.000001290 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 0.000000041 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -5.00D-11 DEPred=-2.51D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00279 0.00352 0.00375 0.00604 Eigenvalues --- 0.00754 0.01019 0.01245 0.01420 0.01516 Eigenvalues --- 0.01816 0.01883 0.01901 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02164 0.02170 Eigenvalues --- 0.02180 0.02197 0.02203 0.02203 0.02222 Eigenvalues --- 0.02242 0.02244 0.02254 0.02266 0.02270 Eigenvalues --- 0.02435 0.02480 0.02511 0.02780 0.04049 Eigenvalues --- 0.04859 0.05133 0.05208 0.05604 0.05634 Eigenvalues --- 0.05686 0.05755 0.06045 0.06674 0.06731 Eigenvalues --- 0.07830 0.08086 0.08466 0.09174 0.12692 Eigenvalues --- 0.14428 0.15333 0.15842 0.15942 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16037 0.16103 0.16179 0.16441 0.17056 Eigenvalues --- 0.17349 0.19482 0.20531 0.21757 0.22172 Eigenvalues --- 0.22595 0.22775 0.23283 0.23915 0.23979 Eigenvalues --- 0.24519 0.24647 0.24862 0.24987 0.25005 Eigenvalues --- 0.25257 0.25386 0.25860 0.26408 0.27727 Eigenvalues --- 0.27889 0.28743 0.29731 0.31285 0.32080 Eigenvalues --- 0.32633 0.33697 0.34195 0.34434 0.34452 Eigenvalues --- 0.34552 0.34613 0.34887 0.35119 0.35344 Eigenvalues --- 0.35359 0.35390 0.35440 0.35517 0.35521 Eigenvalues --- 0.35586 0.35892 0.35927 0.36003 0.36435 Eigenvalues --- 0.36821 0.41129 0.41638 0.42320 0.42698 Eigenvalues --- 0.42821 0.44551 0.44731 0.45190 0.45906 Eigenvalues --- 0.46497 0.46569 0.47109 0.47437 0.47626 Eigenvalues --- 0.48787 0.49119 0.49526 0.49992 0.52143 Eigenvalues --- 0.52634 0.53801 0.55116 0.56298 0.60526 Eigenvalues --- 0.65026 0.66594 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.03493870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63246603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 -0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 0.00000 0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 -0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56175 -0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 -0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 -0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 -0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 -0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 -0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 -0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A40 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15545 0.00000 0.00000 -0.00000 -0.00000 2.15545 A42 2.13209 -0.00000 0.00000 -0.00000 -0.00000 2.13209 A43 2.05747 0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A45 2.00204 0.00000 0.00000 0.00000 0.00000 2.00204 A46 2.07439 -0.00000 0.00000 0.00000 0.00000 2.07439 A47 2.20666 -0.00000 0.00000 -0.00000 -0.00000 2.20666 A48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 A49 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A50 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A51 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A52 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A53 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A56 2.21497 0.00000 0.00000 -0.00000 -0.00000 2.21497 A57 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92159 A58 2.10917 -0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.25236 -0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A63 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 -0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 -0.00000 0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A70 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 -0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A79 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A80 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A82 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A83 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D1 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D2 -3.12545 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D3 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D4 3.12594 0.00000 0.00000 -0.00000 -0.00000 3.12593 D5 -2.85153 -0.00000 0.00000 0.00000 0.00000 -2.85153 D6 -0.76711 0.00000 0.00000 0.00000 0.00000 -0.76711 D7 1.34337 0.00000 0.00000 0.00000 0.00000 1.34338 D8 3.00549 0.00000 0.00000 0.00000 0.00000 3.00549 D9 0.01353 0.00000 0.00000 0.00000 0.00000 0.01354 D10 -1.01276 0.00000 0.00000 -0.00000 -0.00000 -1.01276 D11 1.06649 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0.00000 -0.00000 -0.00000 3.13923 D30 -0.93285 0.00000 0.00000 0.00000 0.00000 -0.93285 D31 1.22422 0.00000 0.00000 0.00000 0.00000 1.22422 D32 -3.00881 0.00000 0.00000 0.00000 0.00000 -3.00881 D33 -3.00331 0.00000 0.00000 0.00000 0.00000 -3.00331 D34 -0.84624 -0.00000 0.00000 0.00000 0.00000 -0.84624 D35 1.20391 0.00000 0.00000 0.00000 0.00000 1.20392 D36 1.17254 -0.00000 0.00000 0.00000 0.00000 1.17254 D37 -2.95358 -0.00000 0.00000 0.00000 0.00000 -2.95357 D38 -0.90342 0.00000 0.00000 0.00000 0.00000 -0.90342 D39 1.23814 -0.00000 0.00000 -0.00000 -0.00000 1.23814 D40 -0.84286 0.00000 0.00000 -0.00000 -0.00000 -0.84286 D41 -2.95289 0.00000 0.00000 -0.00000 -0.00000 -2.95289 D42 -2.98797 0.00000 0.00000 -0.00000 -0.00000 -2.98797 D43 1.21421 0.00000 0.00000 -0.00000 -0.00000 1.21421 D44 -0.89581 0.00000 0.00000 -0.00000 -0.00000 -0.89581 D45 -0.88472 -0.00000 0.00000 -0.00000 -0.00000 -0.88472 D46 -2.96572 -0.00000 0.00000 -0.00000 -0.00000 -2.96572 D47 1.20744 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.91687 D67 -0.15366 0.00000 0.00000 0.00001 0.00001 -0.15366 D68 3.00017 0.00000 0.00000 0.00001 0.00001 3.00018 D69 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D70 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D71 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12922 D74 0.01904 -0.00000 0.00000 -0.00000 -0.00000 0.01904 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13617 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D83 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D84 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D86 -3.12609 -0.00000 0.00000 0.00000 0.00000 -3.12608 D87 3.13018 -0.00000 0.00000 -0.00000 -0.00000 3.13017 D88 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D89 -2.96548 0.00000 0.00000 0.00004 0.00004 -2.96544 D90 0.17830 0.00000 0.00000 0.00004 0.00004 0.17835 D91 0.19116 0.00000 0.00000 0.00005 0.00005 0.19121 D92 -2.94824 0.00000 0.00000 0.00005 0.00005 -2.94819 D93 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D97 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D101 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13132 D102 0.02318 0.00000 0.00000 0.00001 0.00001 0.02319 D103 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13302 D106 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D107 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D108 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13872 D109 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12456 0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D115 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.715128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759357 -1.638990 2.626431 2 9 0 -3.561649 -1.007032 1.755033 3 9 0 -6.954969 -0.903889 -1.475097 4 8 0 -0.769904 0.271057 -1.207620 5 7 0 -2.133216 1.985803 0.761342 6 7 0 1.554912 -1.070615 0.258099 7 7 0 -1.851440 2.695575 -0.352830 8 7 0 -3.721108 3.485812 0.630720 9 7 0 8.609274 0.937883 -1.742050 10 6 0 -1.496750 -0.217850 -0.104321 11 6 0 -0.874033 -1.585069 0.303032 12 6 0 -1.376475 0.793111 1.064111 13 6 0 -2.971582 -0.418594 -0.466095 14 6 0 -0.802569 -2.538097 -0.891375 15 6 0 0.487890 -1.409697 0.913365 16 6 0 -3.934056 -0.797481 0.470324 17 6 0 -3.418298 -0.213275 -1.772516 18 6 0 2.654011 -0.966717 1.078908 19 6 0 -5.274722 -0.967021 0.163348 20 6 0 -4.753373 -0.372545 -2.132669 21 6 0 -3.254782 2.458971 1.323907 22 6 0 2.409502 -1.237996 2.402785 23 6 0 -5.661458 -0.746986 -1.152188 24 6 0 3.940790 -0.572510 0.493115 25 6 0 -2.832357 3.583622 -0.385439 26 6 0 5.137852 -0.647832 1.221884 27 6 0 3.979198 -0.104886 -0.829639 28 6 0 6.340131 -0.258967 0.653010 29 6 0 5.176219 0.285151 -1.410115 30 6 0 6.364364 0.211216 -0.668908 31 6 0 7.601661 0.611567 -1.260571 32 1 0 -1.533391 -2.010644 1.066529 33 1 0 -0.325141 1.061991 1.190478 34 1 0 -1.757282 0.384017 1.998538 35 1 0 -0.132289 -2.136771 -1.652867 36 1 0 -1.793757 -2.675063 -1.331692 37 1 0 -0.426239 -3.513797 -0.573178 38 1 0 -0.982264 1.221360 -1.282223 39 1 0 -2.686463 0.073353 -2.519579 40 1 0 -5.988973 -1.257774 0.924944 41 1 0 -5.090598 -0.211219 -3.150806 42 1 0 -3.680011 2.036108 2.223040 43 1 0 3.092600 -1.213885 3.240481 44 1 0 -2.898005 4.326868 -1.167893 45 1 0 5.136327 -1.024538 2.239758 46 1 0 3.052981 -0.050187 -1.391619 47 1 0 7.262530 -0.321503 1.221361 48 1 0 5.199152 0.648782 -2.432473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767766 4.686043 0.000000 4 O 4.548282 4.266693 6.301355 0.000000 5 N 4.998465 3.461922 6.049900 2.945469 0.000000 6 N 2.562217 5.331421 8.686187 3.058298 4.816351 7 N 5.872028 4.590992 6.345206 2.789027 1.350761 8 N 7.093731 4.634130 5.844810 4.735372 2.188262 9 N 9.345861 12.811856 15.675110 9.418028 11.079991 10 C 3.816630 2.888566 5.669376 1.408760 2.451641 11 C 2.840607 3.108973 6.372091 2.395437 3.814016 12 C 3.594125 2.914253 6.359794 2.408574 1.444590 13 C 4.997298 2.372309 4.137749 2.423400 2.826762 14 C 3.952590 4.118271 6.392448 2.827088 4.996775 15 C 1.749533 4.155636 7.833055 2.984218 4.292171 16 C 5.233073 1.353911 3.594705 3.737530 3.327821 17 C 6.231869 3.618591 3.615723 2.750941 3.592745 18 C 2.537024 6.252455 9.942806 4.299243 5.633450 19 C 6.551979 2.338735 2.347705 4.868859 4.352681 20 C 7.392098 4.115459 2.358337 4.139803 4.560957 21 C 5.882445 3.506168 5.730152 4.167760 1.340999 22 C 1.712832 6.010622 10.141150 5.041914 5.807194 23 C 7.503366 3.595658 1.342408 4.996678 4.855742 24 C 3.976171 7.620226 11.077060 5.078853 6.596246 25 C 7.017653 5.117382 6.190399 3.987830 2.087327 26 C 4.703867 8.723221 12.392562 6.453559 7.747035 27 C 4.966415 8.022392 10.982305 4.778930 6.653105 28 C 6.078150 9.990961 13.479780 7.368546 8.766318 29 C 6.285276 9.382869 12.189494 5.949586 7.812507 30 C 6.760076 10.290061 13.390222 7.154828 8.797933 31 C 8.184798 11.676181 14.636875 8.378654 10.037155 32 H 2.797877 2.365397 6.089193 3.310714 4.052717 33 H 3.245520 3.882597 7.411113 2.564033 2.075263 34 H 3.289419 2.291299 6.382851 3.356655 2.058567 35 H 4.399456 4.964937 6.935457 2.530303 5.179549 36 H 4.822715 3.928821 5.458546 3.121425 5.120517 37 H 3.893332 4.640606 7.088681 3.853017 5.911033 38 H 5.147079 4.565510 6.342483 0.976595 2.466824 39 H 6.425513 4.495052 4.501787 2.330992 3.837706 40 H 6.969960 2.577561 2.611241 5.841562 5.041272 41 H 8.344877 5.199833 2.600707 4.762033 5.373818 42 H 5.777288 3.081192 5.748491 4.832552 2.128772 43 H 2.449856 6.821170 11.103441 6.075326 6.610089 44 H 7.960192 6.118367 6.626776 4.580393 3.128488 45 H 4.436771 8.711489 12.649670 6.960355 8.005880 46 H 4.891803 7.387171 10.044642 3.840768 5.973033 47 H 6.782422 10.858987 14.482656 8.412554 9.685830 48 H 7.109022 9.850307 12.290240 6.105126 8.108741 6 7 8 9 10 6 N 0.000000 7 N 5.114749 0.000000 8 N 6.981136 2.255550 0.000000 9 N 7.602545 10.697941 12.812505 0.000000 10 C 3.189232 2.945438 4.382369 10.302893 0.000000 11 C 2.483235 4.439527 5.824693 10.024009 1.556600 12 C 3.565973 2.419232 3.596633 10.373557 1.549755 13 C 4.630198 3.311435 4.124219 11.729634 1.531766 14 C 3.005414 5.364838 6.864555 10.069205 2.546545 15 C 1.297261 4.891725 6.462319 8.861108 2.528830 16 C 5.499856 4.149255 4.291582 12.854619 2.570340 17 C 5.439784 3.596104 4.421593 12.082574 2.544649 18 C 1.375696 5.980079 7.788968 6.859335 4.380599 19 C 6.831078 5.039833 4.739186 14.143004 3.860826 20 C 6.782148 4.582838 4.856831 13.432429 3.839755 21 C 6.060288 2.199273 1.323771 12.347859 3.506548 22 C 2.314740 6.420438 7.939708 7.768609 4.752378 23 C 7.360003 5.196772 4.986010 14.381951 4.326985 24 C 2.448623 6.704173 8.671424 5.391845 5.481748 25 C 6.428391 1.323590 1.353523 11.821644 4.039067 26 C 3.734312 7.906219 9.793756 4.832202 6.779502 27 C 2.827184 6.485851 8.620932 4.832956 5.524931 28 C 4.869605 8.766006 10.735567 3.509668 7.873497 29 C 4.211282 7.504397 9.673244 3.510287 6.818110 30 C 5.062930 8.589026 10.683106 2.592161 7.893033 31 C 6.457496 9.722561 11.833991 1.163439 9.209013 32 H 3.327887 4.925874 5.931868 10.929574 2.141575 33 H 2.991980 2.716612 4.209611 9.404196 2.164986 34 H 4.014439 3.298652 3.917738 11.034685 2.202757 35 H 2.763173 5.291233 7.050378 9.266952 2.818157 36 H 4.039217 5.459419 6.747009 11.020201 2.762707 37 H 3.253477 6.374641 7.829435 10.140227 3.497011 38 H 3.750067 1.947446 4.035884 9.606737 1.929631 39 H 5.197444 3.502587 4.758125 11.355424 2.708078 40 H 7.575614 5.863520 5.266060 15.001420 4.724500 41 H 7.518111 5.173999 5.462919 13.819968 4.711354 42 H 6.396651 3.227024 2.153791 12.959729 3.906861 43 H 3.358513 7.255294 8.678975 7.738826 5.765581 44 H 7.141061 2.102556 2.149391 12.009677 4.873311 45 H 4.093364 8.330044 10.069082 5.636245 7.081184 46 H 2.450929 5.715910 7.904519 5.654333 4.731311 47 H 5.836604 9.728580 11.639794 3.490212 8.859637 48 H 4.845202 7.630538 9.849006 3.491304 7.141880 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062315 0.000000 15 C 1.502696 2.889800 3.853978 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832776 4.486056 17 C 3.558512 3.637073 1.395867 3.608773 4.889140 18 C 3.664892 4.397958 5.859588 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856014 5.828052 20 C 4.738369 4.793912 2.440157 4.673251 6.150191 21 C 4.802542 2.524009 3.400690 5.990953 5.398401 22 C 3.912930 4.500119 6.152883 4.781126 2.437303 23 C 5.073410 5.064085 2.795353 5.185065 6.520750 24 C 4.923812 5.519445 6.980306 5.317876 3.577710 25 C 5.569955 3.465219 4.005450 6.469270 6.135485 26 C 6.153492 6.673655 8.286419 6.582368 4.722051 27 C 5.198821 5.751167 6.967346 5.365596 4.114587 28 C 7.343378 7.798839 9.380079 7.654915 5.969982 29 C 6.560346 7.022650 8.232441 6.632173 5.500135 30 C 7.521017 7.953776 9.359363 7.679397 6.297927 31 C 8.894236 9.275992 10.652975 8.982637 7.708257 32 H 1.094894 2.808143 2.636655 2.155387 2.114279 33 H 2.845306 1.092505 3.455433 4.186010 2.616688 34 H 2.744480 1.088819 2.862364 4.219221 3.071777 35 H 2.163354 4.184994 3.524506 1.090966 2.738395 36 H 2.169402 4.235826 2.688528 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704238 3.783989 3.728863 39 H 3.741979 3.882905 2.130751 3.608293 4.905208 40 H 5.162995 5.049815 3.426932 5.642431 6.478656 41 H 5.621022 5.706918 3.426500 5.376484 7.005238 42 H 4.967179 2.862593 3.709297 6.237195 5.564191 43 H 4.949803 5.360714 7.151608 5.830790 3.498331 44 H 6.419586 4.447958 4.797639 7.182970 6.978832 45 H 6.339521 6.863132 8.568955 6.882248 4.849292 46 H 4.544133 5.134378 6.106363 4.615756 3.706873 47 H 8.285142 8.712032 10.372752 8.626863 6.868389 48 H 7.025429 7.448879 8.471530 6.967914 6.134162 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618281 6.750646 0.000000 19 C 1.385772 2.786039 7.981420 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434312 4.093345 6.834413 4.143004 4.712873 22 C 6.645991 7.241992 1.373327 8.008484 8.522097 23 C 2.370446 2.387765 8.612380 1.388746 1.387864 24 C 7.878092 7.708328 1.467772 9.229846 9.084228 25 C 4.597841 4.084573 7.276685 5.193715 4.732269 26 C 9.104216 9.075405 2.508306 10.471107 10.448212 27 C 8.049173 7.458130 2.478190 9.346890 8.833308 28 C 10.289912 10.055457 3.777537 11.646714 11.438477 29 C 9.365108 8.616582 3.758183 10.642645 9.977547 30 C 10.410224 9.853863 4.267213 11.728138 11.228867 31 C 11.749645 11.062637 5.695909 13.050698 12.424809 32 H 2.755071 3.852737 4.315585 3.987787 4.825611 33 H 4.123169 4.469144 3.606030 5.447040 5.719303 34 H 2.910278 4.163722 4.704223 4.191135 5.159052 35 H 4.555773 3.809463 4.073707 5.577775 4.969620 36 H 3.369489 2.982257 5.339670 4.155679 3.834381 37 H 4.557636 4.613488 4.324920 5.525969 5.569881 38 H 3.982489 2.869290 4.856451 5.030297 4.181514 39 H 3.354752 1.084362 6.523153 3.870344 2.149567 40 H 2.154353 3.869837 8.649254 1.083845 3.414577 41 H 3.846281 2.167089 8.856648 3.404227 1.084597 42 H 3.341524 4.592677 7.102523 3.975452 5.091750 43 H 7.564460 8.277871 2.219425 8.918619 9.546616 44 H 5.478696 4.609682 7.993437 5.953676 5.143701 45 H 9.244149 9.483570 2.740950 10.616249 10.832792 46 H 7.269385 6.484530 2.665090 8.521100 7.848072 47 H 11.231836 11.093020 4.655646 12.598364 12.475337 48 H 9.691924 8.685570 4.627891 10.911056 10.009282 21 22 23 24 25 21 C 0.000000 22 C 6.849501 0.000000 23 C 4.711825 8.832855 0.000000 24 C 7.852156 2.536643 9.743749 0.000000 25 C 2.089294 7.648483 5.229329 7.995050 0.000000 26 C 8.949801 3.030959 11.057629 1.403472 9.165857 27 C 7.971298 3.767818 9.667398 1.403505 7.758846 28 C 9.994981 4.412489 12.146401 2.425018 9.998921 29 C 9.125905 4.951051 10.889769 2.425726 8.721649 30 C 10.077285 5.213103 12.073612 2.799684 9.799651 31 C 11.311710 6.618124 13.332956 4.228407 10.884287 32 H 4.796550 4.234262 4.853913 5.688910 5.923794 33 H 3.248407 3.773315 6.102193 4.621264 3.889508 34 H 2.646331 4.489592 5.142843 5.970702 4.132386 35 H 6.303332 4.869992 5.723101 4.862318 6.451329 36 H 5.961972 5.803351 4.325369 6.374613 6.414455 37 H 6.875576 4.698622 5.949623 5.372066 7.496533 38 H 3.672593 5.579588 5.078007 5.532292 3.131669 39 H 4.559227 7.205427 3.375398 7.308485 4.110697 40 H 4.631324 8.527532 2.163943 9.962744 5.926251 41 H 5.524780 9.388725 2.146486 9.745494 5.210348 42 H 1.080774 6.916230 4.802490 8.238576 3.149204 43 H 7.579735 1.081174 9.805461 2.945982 8.442067 44 H 3.134549 8.478625 5.777622 8.575079 1.081183 45 H 9.131502 2.740021 11.321418 2.164347 9.572186 46 H 7.311486 4.027711 8.745530 2.147847 6.989576 47 H 10.879127 5.078149 13.147024 3.409883 10.942512 48 H 9.426355 5.892520 11.024524 3.410878 8.792541 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402335 0.000000 31 C 3.717395 3.717693 2.451750 2.451873 1.428723 32 H 6.810791 6.133189 8.076616 7.511544 8.385877 33 H 5.724402 4.895897 6.816132 6.134454 6.995042 34 H 7.015040 6.414423 8.233589 7.726715 8.550221 35 H 6.185105 4.659463 7.122882 5.839940 6.977659 36 H 7.660132 6.339154 8.714167 7.572951 8.678988 37 H 6.511152 5.576228 7.607970 6.820557 7.745784 38 H 6.871699 5.155566 7.717122 6.230550 7.441067 39 H 8.702791 6.878859 9.573671 7.943396 9.239127 40 H 11.147486 10.186862 12.372485 11.510631 12.542059 41 H 11.132486 9.362709 12.047110 10.425157 11.728359 42 H 9.271491 8.518579 10.398828 9.731314 10.610517 43 H 2.928857 4.310663 4.260673 5.311932 5.293267 44 H 9.748522 8.188454 10.473239 9.032566 10.147860 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396214 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877344 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412631 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784710 0.000000 33 H 8.309315 3.303985 0.000000 34 H 9.912789 2.579374 1.778662 0.000000 35 H 8.217131 3.061716 4.284143 4.725224 0.000000 36 H 9.953937 2.502141 4.741703 4.522139 1.775778 37 H 9.051978 2.484732 4.904950 4.855754 1.774354 38 H 8.605584 4.033141 2.563485 3.473499 3.483803 39 H 10.378837 4.304973 4.507523 4.623124 3.487068 40 H 13.891589 4.520959 6.126240 4.664257 6.458986 41 H 12.858592 5.803237 6.570950 6.162876 5.525975 42 H 11.892896 4.724584 3.642834 2.544934 6.709837 43 H 6.627471 5.173073 4.589453 5.255194 5.932662 44 H 11.137999 6.857031 4.779222 5.183976 7.047199 45 H 4.583341 6.843538 5.939885 7.040175 6.644389 46 H 4.598432 5.560637 4.394982 5.900875 3.816809 47 H 2.673129 8.957979 7.712831 9.080682 8.138780 48 H 2.673348 8.040068 6.619239 8.252026 6.065588 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980337 4.820127 0.000000 39 H 3.124386 4.665269 2.398597 0.000000 40 H 4.970006 6.186924 6.007065 4.954111 0.000000 41 H 4.499873 6.269564 4.735218 2.501857 4.302801 42 H 6.195903 7.014792 4.497613 5.228000 4.226821 43 H 6.849547 5.675897 6.556659 8.260317 9.372225 44 H 7.090362 8.242532 3.650660 4.468131 6.717312 45 H 7.969037 6.712015 7.408479 9.222402 11.205152 46 H 5.512208 4.977088 4.232257 5.850536 9.411783 47 H 9.699158 8.516353 8.753570 10.636400 13.287844 48 H 7.820514 7.240791 6.313542 7.907062 11.835596 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431616 7.580626 0.000000 44 H 5.416054 4.166238 9.274753 0.000000 45 H 11.589204 9.332505 2.283445 10.237193 0.000000 46 H 8.332979 7.921588 4.776202 7.390730 4.298440 47 H 13.104494 11.238367 4.718210 11.425951 2.460108 48 H 10.350582 10.121166 6.331627 8.982841 4.963234 46 47 48 46 H 0.000000 47 H 4.962014 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865683 0.0628658 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6253679476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5710888700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2330 2243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3343 2940. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001092 -0.000001642 -0.000001364 2 9 0.000000744 -0.000001041 0.000000909 3 9 -0.000000554 0.000000918 0.000002342 4 8 -0.000000453 0.000000700 0.000000588 5 7 0.000000507 -0.000000564 0.000001947 6 7 -0.000000009 -0.000000207 -0.000001259 7 7 -0.000000061 0.000000299 0.000002456 8 7 0.000000425 -0.000000268 0.000003591 9 7 -0.000000698 0.000000952 -0.000002922 10 6 -0.000000036 0.000000016 0.000000487 11 6 0.000000134 -0.000000073 -0.000000523 12 6 0.000000475 -0.000000695 0.000001061 13 6 -0.000000137 0.000000333 0.000000943 14 6 -0.000000345 0.000000505 -0.000001170 15 6 0.000000311 -0.000000552 -0.000000986 16 6 0.000000206 -0.000000262 0.000001177 17 6 -0.000000729 0.000001058 0.000001295 18 6 0.000000518 -0.000000718 -0.000001629 19 6 0.000000036 -0.000000085 0.000001604 20 6 -0.000000860 0.000001287 0.000001763 21 6 0.000000405 -0.000000652 0.000002763 22 6 0.000000962 -0.000001407 -0.000001632 23 6 -0.000000506 0.000000715 0.000001807 24 6 0.000000198 -0.000000332 -0.000001920 25 6 -0.000000321 0.000000102 0.000003342 26 6 0.000000551 -0.000000757 -0.000002458 27 6 -0.000000278 0.000000457 -0.000001692 28 6 0.000000305 -0.000000370 -0.000002841 29 6 -0.000000423 0.000000764 -0.000001871 30 6 -0.000000245 0.000000339 -0.000002447 31 6 -0.000000665 0.000000621 -0.000002615 32 1 0.000000435 -0.000000628 -0.000000551 33 1 0.000000500 -0.000000727 0.000000796 34 1 0.000000814 -0.000001185 0.000000974 35 1 -0.000000689 0.000000953 -0.000001185 36 1 -0.000000547 0.000000788 -0.000000832 37 1 -0.000000252 0.000000330 -0.000001889 38 1 -0.000000540 0.000000775 0.000001131 39 1 -0.000001029 0.000001509 0.000001161 40 1 0.000000364 -0.000000525 0.000001717 41 1 -0.000001267 0.000001896 0.000001985 42 1 0.000000926 -0.000001353 0.000002785 43 1 0.000001320 -0.000001954 -0.000001915 44 1 -0.000000414 0.000000685 0.000003791 45 1 0.000000915 -0.000001357 -0.000002640 46 1 -0.000000579 0.000000765 -0.000001264 47 1 0.000000472 -0.000000775 -0.000003120 48 1 -0.000000978 0.000001361 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003791 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000046 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 2.77D-11 DEPred=-9.72D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00259 0.00358 0.00370 0.00611 Eigenvalues --- 0.00744 0.01022 0.01297 0.01425 0.01516 Eigenvalues --- 0.01815 0.01885 0.01902 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02159 0.02165 0.02169 Eigenvalues --- 0.02180 0.02197 0.02203 0.02203 0.02222 Eigenvalues --- 0.02242 0.02244 0.02254 0.02267 0.02287 Eigenvalues --- 0.02438 0.02485 0.02514 0.02781 0.04048 Eigenvalues --- 0.04858 0.05123 0.05220 0.05617 0.05632 Eigenvalues --- 0.05685 0.05756 0.06068 0.06686 0.06730 Eigenvalues --- 0.07834 0.08097 0.08498 0.09173 0.12687 Eigenvalues --- 0.14483 0.15357 0.15810 0.15942 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16035 0.16102 0.16174 0.16443 0.17045 Eigenvalues --- 0.17390 0.19430 0.20533 0.21821 0.22173 Eigenvalues --- 0.22618 0.22779 0.23278 0.23917 0.24008 Eigenvalues --- 0.24512 0.24653 0.24867 0.24985 0.25004 Eigenvalues --- 0.25257 0.25390 0.25873 0.26437 0.27705 Eigenvalues --- 0.27894 0.28739 0.29744 0.31309 0.32145 Eigenvalues --- 0.32648 0.33749 0.34198 0.34439 0.34453 Eigenvalues --- 0.34543 0.34615 0.34889 0.35127 0.35344 Eigenvalues --- 0.35360 0.35383 0.35441 0.35512 0.35524 Eigenvalues --- 0.35585 0.35892 0.35930 0.36021 0.36419 Eigenvalues --- 0.36846 0.41048 0.41608 0.42320 0.42604 Eigenvalues --- 0.42826 0.44560 0.44790 0.45239 0.46133 Eigenvalues --- 0.46535 0.46636 0.47183 0.47452 0.47607 Eigenvalues --- 0.48893 0.49184 0.49543 0.49966 0.52161 Eigenvalues --- 0.52590 0.53820 0.55123 0.56287 0.60529 Eigenvalues --- 0.65031 0.66587 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.62437894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36317 0.63683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 -0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 -0.00000 0.00000 2.55852 R4 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 -0.00000 0.00000 2.59969 R12 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R14 2.55779 -0.00000 0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 0.00000 2.19858 R16 2.94155 -0.00000 -0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 -0.00000 -0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R23 2.05757 0.00000 -0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R29 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R30 2.63039 -0.00000 -0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 -0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 -0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 -0.00000 -0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04312 0.00000 0.00000 -0.00000 0.00000 2.04312 R40 2.65218 0.00000 0.00000 -0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05101 0.00000 -0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R46 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 -0.00000 -0.00000 0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 -0.00000 0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 -0.00000 -0.00000 -0.00000 -0.00000 1.86016 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 -0.00000 -0.00000 -0.00000 2.26728 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 0.00000 -0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 0.00000 0.00000 0.00000 1.93615 A12 1.92263 -0.00000 -0.00000 -0.00000 -0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 -0.00000 0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 0.00000 -0.00000 0.00000 1.85769 A18 1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 0.00000 0.00000 -0.00000 0.00000 1.88382 A21 1.91762 0.00000 -0.00000 -0.00000 -0.00000 1.91762 A22 1.90196 -0.00000 0.00000 0.00000 0.00000 1.90196 A23 1.88269 -0.00000 -0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90685 0.00000 0.00000 -0.00000 0.00000 1.90685 A27 2.14272 -0.00000 -0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 -0.00000 0.00000 2.10587 A29 2.03456 -0.00000 -0.00000 0.00000 0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 0.00000 -0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 0.00000 -0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 -0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 -0.00000 -0.00000 -0.00000 -0.00000 1.98364 A37 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A38 2.17829 -0.00000 -0.00000 0.00000 -0.00000 2.17829 A39 2.08188 -0.00000 -0.00000 -0.00000 -0.00000 2.08188 A40 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A41 2.15545 -0.00000 0.00000 -0.00000 -0.00000 2.15545 A42 2.13209 0.00000 0.00000 -0.00000 0.00000 2.13209 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A45 2.00204 -0.00000 -0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 -0.00000 -0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A50 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A51 2.06650 0.00000 0.00000 -0.00000 0.00000 2.06650 A52 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A53 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A54 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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 0.000020 0.000004 NO Predicted change in Energy=-1.754803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638986 2.626429 2 9 0 -3.561651 -1.007042 1.755027 3 9 0 -6.954966 -0.903887 -1.475107 4 8 0 -0.769902 0.271066 -1.207614 5 7 0 -2.133221 1.985801 0.761353 6 7 0 1.554914 -1.070615 0.258097 7 7 0 -1.851446 2.695578 -0.352816 8 7 0 -3.721115 3.485808 0.630738 9 7 0 8.609278 0.937865 -1.742059 10 6 0 -1.496751 -0.217847 -0.104319 11 6 0 -0.874032 -1.585067 0.303030 12 6 0 -1.376479 0.793108 1.064118 13 6 0 -2.971581 -0.418591 -0.466097 14 6 0 -0.802567 -2.538090 -0.891382 15 6 0 0.487891 -1.409696 0.913362 16 6 0 -3.934056 -0.797485 0.470319 17 6 0 -3.418295 -0.213266 -1.772517 18 6 0 2.654012 -0.966715 1.078907 19 6 0 -5.274722 -0.967025 0.163340 20 6 0 -4.753370 -0.372535 -2.132673 21 6 0 -3.254788 2.458965 1.323921 22 6 0 2.409502 -1.237991 2.402785 23 6 0 -5.661456 -0.746983 -1.152196 24 6 0 3.940792 -0.572510 0.493113 25 6 0 -2.832365 3.583623 -0.385422 26 6 0 5.137849 -0.647799 1.221894 27 6 0 3.979205 -0.104923 -0.829654 28 6 0 6.340129 -0.258938 0.653018 29 6 0 5.176227 0.285109 -1.410131 30 6 0 6.364367 0.211207 -0.668914 31 6 0 7.601664 0.611553 -1.260578 32 1 0 -1.533389 -2.010645 1.066524 33 1 0 -0.325146 1.061990 1.190488 34 1 0 -1.757288 0.384010 1.998543 35 1 0 -0.132288 -2.136761 -1.652872 36 1 0 -1.793755 -2.675056 -1.331699 37 1 0 -0.426235 -3.513791 -0.573187 38 1 0 -0.982265 1.221369 -1.282214 39 1 0 -2.686460 0.073367 -2.519578 40 1 0 -5.988974 -1.257783 0.924933 41 1 0 -5.090593 -0.211204 -3.150810 42 1 0 -3.680017 2.036098 2.223052 43 1 0 3.092598 -1.213881 3.240481 44 1 0 -2.898014 4.326872 -1.167872 45 1 0 5.136320 -1.024474 2.239779 46 1 0 3.052992 -0.050248 -1.391642 47 1 0 7.262523 -0.321448 1.221378 48 1 0 5.199164 0.648711 -2.432500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548277 4.266693 6.301356 0.000000 5 N 4.998459 3.461923 6.049899 2.945469 0.000000 6 N 2.562217 5.331423 8.686187 3.058298 4.816356 7 N 5.872022 4.590991 6.345203 2.789027 1.350761 8 N 7.093725 4.634130 5.844809 4.735373 2.188262 9 N 9.345862 12.811862 15.675108 9.418030 11.080006 10 C 3.816627 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108972 6.372091 2.395437 3.814016 12 C 3.594120 2.914254 6.359794 2.408574 1.444590 13 C 4.997297 2.372309 4.137749 2.423400 2.826762 14 C 3.952593 4.118268 6.392447 2.827089 4.996775 15 C 1.749533 4.155637 7.833055 2.984216 4.292171 16 C 5.233074 1.353911 3.594705 3.737530 3.327820 17 C 6.231868 3.618591 3.615723 2.750941 3.592744 18 C 2.537025 6.252458 9.942806 4.299240 5.633453 19 C 6.551980 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560956 21 C 5.882439 3.506169 5.730152 4.167760 1.340999 22 C 1.712832 6.010623 10.141151 5.041909 5.807191 23 C 7.503366 3.595658 1.342408 4.996678 4.855741 24 C 3.976172 7.620229 11.077059 5.078852 6.596252 25 C 7.017647 5.117381 6.190396 3.987830 2.087327 26 C 4.703867 8.723221 12.392561 6.453553 7.747025 27 C 4.966416 8.022400 10.982307 4.778938 6.653134 28 C 6.078150 9.990962 13.479778 7.368541 8.766313 29 C 6.285277 9.382877 12.189494 5.949593 7.812537 30 C 6.760077 10.290066 13.390221 7.154829 8.797946 31 C 8.184799 11.676186 14.636873 8.378655 10.037169 32 H 2.797878 2.365396 6.089195 3.310714 4.052716 33 H 3.245512 3.882597 7.411112 2.564032 2.075264 34 H 3.289415 2.291299 6.382851 3.356655 2.058567 35 H 4.399458 4.964935 6.935454 2.530305 5.179550 36 H 4.822717 3.928818 5.458545 3.121427 5.120517 37 H 3.893336 4.640604 7.088680 3.853018 5.911033 38 H 5.147074 4.565510 6.342482 0.976595 2.466824 39 H 6.425511 4.495052 4.501787 2.330993 3.837705 40 H 6.969962 2.577562 2.611241 5.841562 5.041272 41 H 8.344876 5.199833 2.600707 4.762033 5.373816 42 H 5.777282 3.081194 5.748494 4.832553 2.128772 43 H 2.449855 6.821172 11.103442 6.075321 6.610085 44 H 7.960185 6.118365 6.626771 4.580393 3.128487 45 H 4.436771 8.711486 12.649669 6.960345 8.005856 46 H 4.891804 7.387183 10.044645 3.840785 5.973080 47 H 6.782422 10.858985 14.482654 8.412546 9.685816 48 H 7.109023 9.850318 12.290241 6.105138 8.108784 6 7 8 9 10 6 N 0.000000 7 N 5.114754 0.000000 8 N 6.981142 2.255550 0.000000 9 N 7.602544 10.697958 12.812525 0.000000 10 C 3.189234 2.945437 4.382370 10.302897 0.000000 11 C 2.483235 4.439526 5.824693 10.024008 1.556600 12 C 3.565978 2.419232 3.596633 10.373569 1.549755 13 C 4.630200 3.311433 4.124219 11.729636 1.531766 14 C 3.005412 5.364838 6.864556 10.069198 2.546545 15 C 1.297261 4.891725 6.462319 8.861108 2.528830 16 C 5.499857 4.149254 4.291582 12.854622 2.570340 17 C 5.439784 3.596101 4.421592 12.082573 2.544649 18 C 1.375696 5.980081 7.788971 6.859335 4.380600 19 C 6.831079 5.039831 4.739186 14.143006 3.860826 20 C 6.782148 4.582835 4.856830 13.432427 3.839755 21 C 6.060293 2.199273 1.323771 12.347877 3.506549 22 C 2.314740 6.420434 7.939704 7.768610 4.752375 23 C 7.360004 5.196769 4.986010 14.381951 4.326985 24 C 2.448623 6.704179 8.671431 5.391845 5.481750 25 C 6.428396 1.323590 1.353523 11.821663 4.039067 26 C 3.734314 7.906208 9.793744 4.832202 6.779499 27 C 2.827181 6.485882 8.620965 4.832956 5.524940 28 C 4.869606 8.766000 10.735560 3.509668 7.873495 29 C 4.211280 7.504429 9.673278 3.510286 6.818118 30 C 5.062930 8.589039 10.683120 2.592161 7.893036 31 C 6.457496 9.722576 11.834008 1.163439 9.209017 32 H 3.327886 4.925873 5.931868 10.929573 2.141575 33 H 2.991987 2.716613 4.209611 9.404211 2.164986 34 H 4.014444 3.298652 3.917737 11.034697 2.202757 35 H 2.763172 5.291234 7.050379 9.266944 2.818157 36 H 4.039216 5.459419 6.747009 11.020195 2.762708 37 H 3.253473 6.374641 7.829435 10.140217 3.497011 38 H 3.750070 1.947446 4.035885 9.606745 1.929631 39 H 5.197444 3.502584 4.758125 11.355421 2.708078 40 H 7.575615 5.863518 5.266060 15.001423 4.724500 41 H 7.518111 5.173995 5.462918 13.819964 4.711354 42 H 6.396656 3.227024 2.153791 12.959745 3.906862 43 H 3.358514 7.255289 8.678971 7.738829 5.765578 44 H 7.141066 2.102556 2.149391 12.009697 4.873310 45 H 4.093368 8.330018 10.069052 5.636244 7.081177 46 H 2.450923 5.715963 7.904571 5.654333 4.731326 47 H 5.836606 9.728564 11.639775 3.490212 8.859632 48 H 4.845199 7.630586 9.849057 3.491304 7.141892 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069818 1.395275 3.832775 4.486057 17 C 3.558512 3.637073 1.395867 3.608773 4.889139 18 C 3.664892 4.397960 5.859588 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856012 5.828053 20 C 4.738369 4.793911 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398402 22 C 3.912930 4.500116 6.152882 4.781127 2.437303 23 C 5.073411 5.064085 2.795353 5.185064 6.520751 24 C 4.923812 5.519450 6.980306 5.317874 3.577710 25 C 5.569955 3.465219 4.005448 6.469270 6.135485 26 C 6.153494 6.673648 8.286417 6.582376 4.722053 27 C 5.198818 5.751190 6.967352 5.365581 4.114585 28 C 7.343379 7.798836 9.380077 7.654920 5.969984 29 C 6.560343 7.022672 8.232446 6.632158 5.500134 30 C 7.521016 7.953786 9.359365 7.679392 6.297927 31 C 8.894236 9.276003 10.652977 8.982631 7.708257 32 H 1.094894 2.808142 2.636657 2.155387 2.114279 33 H 2.845306 1.092505 3.455432 4.186011 2.616688 34 H 2.744480 1.088819 2.862364 4.219221 3.071779 35 H 2.163354 4.184995 3.524504 1.090966 2.738395 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704237 3.783989 3.728863 39 H 3.741980 3.882905 2.130751 3.608294 4.905207 40 H 5.162995 5.049815 3.426932 5.642429 6.478657 41 H 5.621022 5.706917 3.426500 5.376484 7.005238 42 H 4.967179 2.862593 3.709299 6.237196 5.564192 43 H 4.949803 5.360710 7.151606 5.830791 3.498331 44 H 6.419585 4.447958 4.797637 7.182970 6.978832 45 H 6.339526 6.863114 8.568951 6.882266 4.849295 46 H 4.544127 5.134415 6.106373 4.615728 3.706870 47 H 8.285144 8.712022 10.372748 8.626873 6.868391 48 H 7.025424 7.448910 8.471537 6.967892 6.134160 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618282 6.750646 0.000000 19 C 1.385772 2.786039 7.981421 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434313 4.093345 6.834415 4.143005 4.712874 22 C 6.645991 7.241990 1.373327 8.008485 8.522096 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878094 7.708327 1.467772 9.229848 9.084227 25 C 4.597839 4.084570 7.276687 5.193712 4.732265 26 C 9.104215 9.075402 2.508306 10.471107 10.448210 27 C 8.049179 7.458133 2.478190 9.346894 8.833309 28 C 10.289912 10.055453 3.777537 11.646713 11.438474 29 C 9.365114 8.616583 3.758183 10.642649 9.977547 30 C 10.410227 9.853862 4.267214 11.728140 11.228865 31 C 11.749648 11.062636 5.695910 13.050700 12.424807 32 H 2.755072 3.852739 4.315585 3.987788 4.825613 33 H 4.123169 4.469144 3.606033 5.447040 5.719303 34 H 2.910278 4.163722 4.704227 4.191135 5.159052 35 H 4.555771 3.809461 4.073707 5.577772 4.969618 36 H 3.369486 2.982258 5.339670 4.155676 3.834381 37 H 4.557635 4.613489 4.324919 5.525967 5.569881 38 H 3.982488 2.869289 4.856451 5.030296 4.181512 39 H 3.354752 1.084362 6.523151 3.870344 2.149567 40 H 2.154353 3.869837 8.649256 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341526 4.592679 7.102526 3.975455 5.091752 43 H 7.564460 8.277869 2.219426 8.918620 9.546615 44 H 5.478694 4.609679 7.993439 5.953673 5.143697 45 H 9.244146 9.483566 2.740951 10.616247 10.832789 46 H 7.269395 6.484535 2.665090 8.521107 7.848075 47 H 11.231834 11.093015 4.655647 12.598362 12.475333 48 H 9.691932 8.685573 4.627891 10.911062 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849498 0.000000 23 C 4.711826 8.832855 0.000000 24 C 7.852163 2.536643 9.743749 0.000000 25 C 2.089294 7.648479 5.229326 7.995057 0.000000 26 C 8.949790 3.030958 11.057627 1.403472 9.165845 27 C 7.971328 3.767820 9.667400 1.403505 7.758879 28 C 9.994976 4.412488 12.146399 2.425018 9.998914 29 C 9.125936 4.951053 10.889771 2.425726 8.721684 30 C 10.077299 5.213105 12.073612 2.799685 9.799665 31 C 11.311725 6.618126 13.332956 4.228407 10.884304 32 H 4.796549 4.234263 4.853915 5.688910 5.923793 33 H 3.248407 3.773311 6.102193 4.621271 3.889508 34 H 2.646330 4.489592 5.142843 5.970708 4.132385 35 H 6.303333 4.869993 5.723099 4.862316 6.451329 36 H 5.961972 5.803352 4.325367 6.374611 6.414454 37 H 6.875576 4.698625 5.949623 5.372062 7.496533 38 H 3.672593 5.579583 5.078005 5.532294 3.131669 39 H 4.559227 7.205424 3.375397 7.308483 4.110694 40 H 4.631325 8.527534 2.163943 9.962747 5.926248 41 H 5.524780 9.388723 2.146486 9.745493 5.210344 42 H 1.080774 6.916227 4.802493 8.238583 3.149204 43 H 7.579731 1.081174 9.805461 2.945984 8.442062 44 H 3.134549 8.478621 5.777617 8.575085 1.081183 45 H 9.131475 2.740018 11.321416 2.164348 9.572157 46 H 7.311534 4.027714 8.745534 2.147847 6.989630 47 H 10.879111 5.078148 13.147021 3.409883 10.942493 48 H 9.426400 5.892523 11.024527 3.410878 8.792594 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402335 0.000000 31 C 3.717395 3.717693 2.451750 2.451872 1.428723 32 H 6.810794 6.133186 8.076618 7.511542 8.385877 33 H 5.724393 4.895927 6.816129 6.134482 6.995055 34 H 7.015035 6.414445 8.233588 7.726737 8.550231 35 H 6.185113 4.659445 7.122887 5.839923 6.977654 36 H 7.660139 6.339140 8.714172 7.572937 8.678983 37 H 6.511164 5.576205 7.607977 6.820534 7.745776 38 H 6.871691 5.155584 7.717116 6.230567 7.441073 39 H 8.702787 6.878861 9.573666 7.943396 9.239125 40 H 11.147486 10.186867 12.372486 11.510636 12.542062 41 H 11.132483 9.362708 12.047106 10.425156 11.728356 42 H 9.271481 8.518607 10.398823 9.731343 10.610529 43 H 2.928855 4.310668 4.260673 5.311937 5.293271 44 H 9.748509 8.188488 10.473231 9.032602 10.147874 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309328 3.303984 0.000000 34 H 9.912801 2.579372 1.778662 0.000000 35 H 8.217124 3.061716 4.284145 4.725224 0.000000 36 H 9.953931 2.502140 4.741704 4.522138 1.775778 37 H 9.051968 2.484732 4.904950 4.855754 1.774354 38 H 8.605591 4.033141 2.563486 3.473499 3.483804 39 H 10.378835 4.304974 4.507523 4.623124 3.487068 40 H 13.891592 4.520961 6.126240 4.664257 6.458983 41 H 12.858588 5.803240 6.570949 6.162876 5.525973 42 H 11.892911 4.724584 3.642833 2.544934 6.709838 43 H 6.627475 5.173073 4.589448 5.255193 5.932664 44 H 11.138017 6.857029 4.779222 5.183976 7.047200 45 H 4.583340 6.843543 5.939861 7.040159 6.644407 46 H 4.598432 5.560632 4.395029 5.900909 3.816776 47 H 2.673129 8.957982 7.712819 9.080674 8.138790 48 H 2.673348 8.040063 6.619278 8.252056 6.065562 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980338 4.820127 0.000000 39 H 3.124389 4.665271 2.398595 0.000000 40 H 4.970002 6.186922 6.007064 4.954111 0.000000 41 H 4.499874 6.269565 4.735216 2.501857 4.302801 42 H 6.195903 7.014792 4.497614 5.228001 4.226824 43 H 6.849548 5.675899 6.556655 8.260314 9.372227 44 H 7.090361 8.242532 3.650660 4.468128 6.717309 45 H 7.969054 6.712041 7.408463 9.222398 11.205151 46 H 5.512183 4.977048 4.232291 5.850541 9.411791 47 H 9.699167 8.516367 8.753559 10.636395 13.287843 48 H 7.820492 7.240757 6.313570 7.907064 11.835603 41 42 43 44 45 41 H 0.000000 42 H 5.993203 0.000000 43 H 10.431614 7.580623 0.000000 44 H 5.416049 4.166238 9.274748 0.000000 45 H 11.589202 9.332479 2.283436 10.237163 0.000000 46 H 8.332979 7.921632 4.776209 7.390787 4.298440 47 H 13.104490 11.238352 4.718208 11.425931 2.460107 48 H 10.350580 10.121208 6.331633 8.982897 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628657 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6252495579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709704861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2028 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 813 242. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001075 -0.000001588 -0.000001210 2 9 0.000000711 -0.000001024 0.000000842 3 9 -0.000000597 0.000000912 0.000002320 4 8 -0.000000476 0.000000729 0.000000508 5 7 0.000000362 -0.000000389 0.000001961 6 7 0.000000231 -0.000000152 -0.000001244 7 7 -0.000000205 0.000000157 0.000002523 8 7 0.000000203 -0.000000272 0.000003601 9 7 -0.000000615 0.000000984 -0.000002958 10 6 -0.000000037 0.000000086 0.000000496 11 6 0.000000082 -0.000000186 -0.000000596 12 6 0.000000398 -0.000000556 0.000001082 13 6 -0.000000200 0.000000261 0.000001006 14 6 -0.000000371 0.000000508 -0.000001160 15 6 0.000000344 -0.000000576 -0.000000989 16 6 0.000000194 -0.000000275 0.000001179 17 6 -0.000000695 0.000001063 0.000001298 18 6 0.000000428 -0.000000679 -0.000001603 19 6 0.000000095 -0.000000069 0.000001597 20 6 -0.000000873 0.000001286 0.000001730 21 6 0.000000687 -0.000000923 0.000002859 22 6 0.000001000 -0.000001444 -0.000001768 23 6 -0.000000469 0.000000707 0.000001905 24 6 0.000000172 -0.000000342 -0.000001924 25 6 -0.000000008 0.000000209 0.000003227 26 6 0.000000483 -0.000000777 -0.000002480 27 6 -0.000000289 0.000000450 -0.000001625 28 6 0.000000306 -0.000000415 -0.000002804 29 6 -0.000000497 0.000000787 -0.000001870 30 6 -0.000000178 0.000000363 -0.000002478 31 6 -0.000000766 0.000000591 -0.000002576 32 1 0.000000424 -0.000000641 -0.000000532 33 1 0.000000503 -0.000000737 0.000000789 34 1 0.000000836 -0.000001196 0.000000968 35 1 -0.000000673 0.000000975 -0.000001190 36 1 -0.000000554 0.000000792 -0.000000832 37 1 -0.000000246 0.000000326 -0.000001882 38 1 -0.000000502 0.000000734 0.000001148 39 1 -0.000001015 0.000001502 0.000001157 40 1 0.000000376 -0.000000518 0.000001712 41 1 -0.000001272 0.000001894 0.000001971 42 1 0.000000912 -0.000001305 0.000002747 43 1 0.000001297 -0.000001966 -0.000001963 44 1 -0.000000451 0.000000716 0.000003776 45 1 0.000000920 -0.000001391 -0.000002668 46 1 -0.000000553 0.000000798 -0.000001246 47 1 0.000000484 -0.000000803 -0.000003127 48 1 -0.000000981 0.000001392 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001290 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 0.000000027 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -1.96D-11 DEPred=-1.75D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00274 0.00353 0.00375 0.00606 Eigenvalues --- 0.00751 0.01021 0.01249 0.01422 0.01516 Eigenvalues --- 0.01816 0.01886 0.01902 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02164 0.02170 Eigenvalues --- 0.02180 0.02197 0.02203 0.02204 0.02222 Eigenvalues --- 0.02242 0.02244 0.02254 0.02266 0.02274 Eigenvalues --- 0.02436 0.02481 0.02511 0.02780 0.04049 Eigenvalues --- 0.04858 0.05125 0.05204 0.05602 0.05634 Eigenvalues --- 0.05686 0.05750 0.06050 0.06675 0.06735 Eigenvalues --- 0.07831 0.08085 0.08469 0.09171 0.12691 Eigenvalues --- 0.14408 0.15327 0.15802 0.15941 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16036 0.16103 0.16178 0.16435 0.17059 Eigenvalues --- 0.17350 0.19491 0.20524 0.21756 0.22181 Eigenvalues --- 0.22605 0.22780 0.23269 0.23918 0.23976 Eigenvalues --- 0.24507 0.24641 0.24869 0.24984 0.25006 Eigenvalues --- 0.25262 0.25396 0.25862 0.26434 0.27693 Eigenvalues --- 0.27887 0.28740 0.29744 0.31298 0.32076 Eigenvalues --- 0.32644 0.33687 0.34197 0.34433 0.34452 Eigenvalues --- 0.34535 0.34616 0.34894 0.35116 0.35344 Eigenvalues --- 0.35362 0.35382 0.35444 0.35516 0.35520 Eigenvalues --- 0.35586 0.35892 0.35927 0.36012 0.36408 Eigenvalues --- 0.36829 0.40954 0.41602 0.42318 0.42741 Eigenvalues --- 0.42895 0.44558 0.44734 0.45201 0.46014 Eigenvalues --- 0.46490 0.46551 0.47157 0.47440 0.47626 Eigenvalues --- 0.48881 0.49133 0.49529 0.49947 0.52158 Eigenvalues --- 0.52612 0.53807 0.55105 0.56313 0.60529 Eigenvalues --- 0.64928 0.66463 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.19573134D-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= 1.66401119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 -0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 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0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 -0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 -0.00000 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0.00000 0.00000 0.02319 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13302 -0.00000 0.00000 -0.00000 -0.00000 3.13302 D106 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D107 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D108 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D109 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D115 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 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 0.000015 0.000004 NO Predicted change in Energy=-2.210737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759357 -1.638990 2.626430 2 9 0 -3.561649 -1.007035 1.755031 3 9 0 -6.954968 -0.903890 -1.475099 4 8 0 -0.769903 0.271060 -1.207619 5 7 0 -2.133217 1.985803 0.761345 6 7 0 1.554913 -1.070615 0.258098 7 7 0 -1.851441 2.695576 -0.352827 8 7 0 -3.721109 3.485812 0.630725 9 7 0 8.609275 0.937878 -1.742052 10 6 0 -1.496751 -0.217848 -0.104320 11 6 0 -0.874032 -1.585068 0.303032 12 6 0 -1.376476 0.793110 1.064113 13 6 0 -2.971582 -0.418593 -0.466096 14 6 0 -0.802568 -2.538095 -0.891377 15 6 0 0.487891 -1.409696 0.913364 16 6 0 -3.934056 -0.797483 0.470323 17 6 0 -3.418298 -0.213272 -1.772516 18 6 0 2.654011 -0.966717 1.078908 19 6 0 -5.274722 -0.967023 0.163346 20 6 0 -4.753372 -0.372542 -2.132670 21 6 0 -3.254783 2.458970 1.323911 22 6 0 2.409502 -1.237995 2.402785 23 6 0 -5.661458 -0.746986 -1.152190 24 6 0 3.940791 -0.572510 0.493115 25 6 0 -2.832360 3.583623 -0.385435 26 6 0 5.137851 -0.647823 1.221887 27 6 0 3.979200 -0.104895 -0.829643 28 6 0 6.340131 -0.258959 0.653012 29 6 0 5.176221 0.285140 -1.410119 30 6 0 6.364365 0.211214 -0.668910 31 6 0 7.601661 0.611563 -1.260573 32 1 0 -1.533391 -2.010644 1.066527 33 1 0 -0.325143 1.061991 1.190481 34 1 0 -1.757284 0.384015 1.998540 35 1 0 -0.132289 -2.136768 -1.652868 36 1 0 -1.793756 -2.675061 -1.331695 37 1 0 -0.426237 -3.513795 -0.573180 38 1 0 -0.982265 1.221363 -1.282221 39 1 0 -2.686463 0.073357 -2.519579 40 1 0 -5.988973 -1.257777 0.924941 41 1 0 -5.090597 -0.211215 -3.150807 42 1 0 -3.680012 2.036106 2.223044 43 1 0 3.092599 -1.213885 3.240481 44 1 0 -2.898008 4.326869 -1.167888 45 1 0 5.136325 -1.024521 2.239764 46 1 0 3.052984 -0.050203 -1.391625 47 1 0 7.262528 -0.321489 1.221366 48 1 0 5.199155 0.648763 -2.432480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767767 4.686043 0.000000 4 O 4.548281 4.266693 6.301356 0.000000 5 N 4.998465 3.461923 6.049900 2.945468 0.000000 6 N 2.562217 5.331422 8.686187 3.058298 4.816352 7 N 5.872027 4.590992 6.345206 2.789027 1.350760 8 N 7.093730 4.634131 5.844812 4.735373 2.188262 9 N 9.345860 12.811857 15.675109 9.418028 11.079995 10 C 3.816630 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108972 6.372090 2.395437 3.814016 12 C 3.594125 2.914253 6.359794 2.408574 1.444590 13 C 4.997298 2.372309 4.137749 2.423400 2.826762 14 C 3.952590 4.118270 6.392447 2.827088 4.996775 15 C 1.749533 4.155636 7.833055 2.984218 4.292171 16 C 5.233073 1.353911 3.594705 3.737530 3.327821 17 C 6.231869 3.618591 3.615723 2.750941 3.592744 18 C 2.537024 6.252455 9.942806 4.299242 5.633451 19 C 6.551979 2.338735 2.347705 4.868859 4.352682 20 C 7.392098 4.115459 2.358337 4.139803 4.560957 21 C 5.882444 3.506170 5.730153 4.167760 1.340999 22 C 1.712832 6.010622 10.141150 5.041913 5.807194 23 C 7.503366 3.595658 1.342408 4.996678 4.855742 24 C 3.976171 7.620226 11.077060 5.078853 6.596248 25 C 7.017652 5.117382 6.190399 3.987829 2.087327 26 C 4.703867 8.723221 12.392562 6.453558 7.747033 27 C 4.966415 8.022394 10.982306 4.778932 6.653112 28 C 6.078150 9.990961 13.479779 7.368545 8.766317 29 C 6.285276 9.382871 12.189494 5.949588 7.812515 30 C 6.760076 10.290062 13.390222 7.154828 8.797937 31 C 8.184798 11.676182 14.636874 8.378654 10.037158 32 H 2.797877 2.365396 6.089193 3.310714 4.052717 33 H 3.245518 3.882597 7.411113 2.564033 2.075264 34 H 3.289419 2.291299 6.382851 3.356655 2.058567 35 H 4.399456 4.964936 6.935456 2.530304 5.179549 36 H 4.822715 3.928820 5.458546 3.121426 5.120517 37 H 3.893332 4.640605 7.088680 3.853017 5.911033 38 H 5.147079 4.565510 6.342483 0.976595 2.466824 39 H 6.425513 4.495052 4.501787 2.330992 3.837706 40 H 6.969960 2.577562 2.611241 5.841562 5.041273 41 H 8.344877 5.199833 2.600707 4.762033 5.373817 42 H 5.777287 3.081194 5.748494 4.832553 2.128772 43 H 2.449855 6.821170 11.103441 6.075325 6.610089 44 H 7.960191 6.118367 6.626775 4.580392 3.128487 45 H 4.436771 8.711488 12.649670 6.960353 8.005874 46 H 4.891803 7.387174 10.044643 3.840773 5.973046 47 H 6.782422 10.858986 14.482656 8.412552 9.685827 48 H 7.109022 9.850310 12.290241 6.105129 8.108753 6 7 8 9 10 6 N 0.000000 7 N 5.114751 0.000000 8 N 6.981138 2.255550 0.000000 9 N 7.602544 10.697946 12.812510 0.000000 10 C 3.189233 2.945437 4.382370 10.302894 0.000000 11 C 2.483235 4.439526 5.824693 10.024009 1.556600 12 C 3.565975 2.419232 3.596633 10.373560 1.549755 13 C 4.630199 3.311434 4.124220 11.729635 1.531766 14 C 3.005413 5.364837 6.864556 10.069202 2.546545 15 C 1.297261 4.891725 6.462319 8.861108 2.528831 16 C 5.499856 4.149255 4.291583 12.854619 2.570340 17 C 5.439784 3.596102 4.421593 12.082573 2.544649 18 C 1.375696 5.980080 7.788969 6.859334 4.380600 19 C 6.831078 5.039833 4.739187 14.143004 3.860826 20 C 6.782149 4.582837 4.856832 13.432428 3.839755 21 C 6.060289 2.199273 1.323771 12.347863 3.506548 22 C 2.314740 6.420438 7.939707 7.768609 4.752377 23 C 7.360003 5.196771 4.986012 14.381951 4.326985 24 C 2.448623 6.704175 8.671426 5.391844 5.481749 25 C 6.428392 1.323590 1.353523 11.821649 4.039067 26 C 3.734312 7.906216 9.793753 4.832201 6.779502 27 C 2.827183 6.485860 8.620941 4.832956 5.524933 28 C 4.869605 8.766005 10.735565 3.509668 7.873497 29 C 4.211282 7.504406 9.673253 3.510286 6.818112 30 C 5.062930 8.589030 10.683109 2.592161 7.893034 31 C 6.457496 9.722565 11.833996 1.163439 9.209014 32 H 3.327887 4.925873 5.931869 10.929573 2.141575 33 H 2.991982 2.716613 4.209611 9.404200 2.164986 34 H 4.014441 3.298652 3.917738 11.034688 2.202757 35 H 2.763173 5.291233 7.050379 9.266949 2.818157 36 H 4.039217 5.459418 6.747009 11.020199 2.762707 37 H 3.253476 6.374641 7.829435 10.140224 3.497011 38 H 3.750069 1.947446 4.035884 9.606740 1.929631 39 H 5.197444 3.502585 4.758125 11.355423 2.708078 40 H 7.575614 5.863520 5.266062 15.001420 4.724500 41 H 7.518111 5.173998 5.462920 13.819967 4.711354 42 H 6.396653 3.227024 2.153791 12.959733 3.906862 43 H 3.358513 7.255293 8.678974 7.738826 5.765580 44 H 7.141062 2.102556 2.149391 12.009683 4.873310 45 H 4.093365 8.330038 10.069074 5.636244 7.081182 46 H 2.450927 5.715924 7.904533 5.654333 4.731315 47 H 5.836604 9.728577 11.639789 3.490212 8.859636 48 H 4.845201 7.630551 9.849019 3.491303 7.141883 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832776 4.486056 17 C 3.558512 3.637073 1.395867 3.608773 4.889140 18 C 3.664892 4.397959 5.859588 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856013 5.828052 20 C 4.738369 4.793912 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398401 22 C 3.912930 4.500119 6.152882 4.781126 2.437303 23 C 5.073410 5.064085 2.795353 5.185065 6.520750 24 C 4.923812 5.519446 6.980306 5.317875 3.577710 25 C 5.569955 3.465219 4.005449 6.469270 6.135485 26 C 6.153492 6.673653 8.286419 6.582370 4.722051 27 C 5.198820 5.751173 6.967348 5.365592 4.114586 28 C 7.343378 7.798838 9.380079 7.654917 5.969983 29 C 6.560345 7.022656 8.232443 6.632169 5.500135 30 C 7.521017 7.953778 9.359364 7.679396 6.297927 31 C 8.894236 9.275995 10.652975 8.982635 7.708257 32 H 1.094894 2.808143 2.636655 2.155387 2.114279 33 H 2.845306 1.092505 3.455433 4.186011 2.616688 34 H 2.744480 1.088819 2.862364 4.219221 3.071778 35 H 2.163354 4.184994 3.524506 1.090966 2.738395 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704237 3.783989 3.728863 39 H 3.741979 3.882905 2.130751 3.608293 4.905208 40 H 5.162994 5.049815 3.426932 5.642431 6.478656 41 H 5.621022 5.706917 3.426500 5.376484 7.005238 42 H 4.967180 2.862593 3.709299 6.237196 5.564192 43 H 4.949803 5.360713 7.151607 5.830790 3.498331 44 H 6.419585 4.447958 4.797639 7.182969 6.978832 45 H 6.339522 6.863128 8.568954 6.882253 4.849293 46 H 4.544131 5.134388 6.106366 4.615749 3.706872 47 H 8.285142 8.712030 10.372751 8.626865 6.868389 48 H 7.025427 7.448887 8.471532 6.967908 6.134162 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618281 6.750646 0.000000 19 C 1.385772 2.786039 7.981420 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434314 4.093346 6.834413 4.143006 4.712875 22 C 6.645991 7.241992 1.373327 8.008484 8.522097 23 C 2.370446 2.387765 8.612380 1.388746 1.387864 24 C 7.878093 7.708328 1.467772 9.229847 9.084228 25 C 4.597841 4.084572 7.276686 5.193715 4.732268 26 C 9.104216 9.075404 2.508306 10.471107 10.448212 27 C 8.049174 7.458132 2.478190 9.346891 8.833308 28 C 10.289912 10.055456 3.777537 11.646714 11.438476 29 C 9.365110 8.616583 3.758183 10.642646 9.977547 30 C 10.410225 9.853863 4.267213 11.728139 11.228867 31 C 11.749646 11.062637 5.695909 13.050699 12.424809 32 H 2.755071 3.852737 4.315585 3.987787 4.825611 33 H 4.123169 4.469144 3.606031 5.447040 5.719304 34 H 2.910278 4.163722 4.704224 4.191135 5.159052 35 H 4.555772 3.809463 4.073707 5.577774 4.969619 36 H 3.369488 2.982257 5.339670 4.155678 3.834381 37 H 4.557635 4.613489 4.324920 5.525968 5.569881 38 H 3.982489 2.869290 4.856452 5.030297 4.181513 39 H 3.354752 1.084362 6.523153 3.870344 2.149567 40 H 2.154353 3.869837 8.649254 1.083845 3.414577 41 H 3.846281 2.167089 8.856648 3.404227 1.084597 42 H 3.341526 4.592679 7.102524 3.975455 5.091752 43 H 7.564460 8.277870 2.219426 8.918619 9.546616 44 H 5.478696 4.609681 7.993438 5.953675 5.143700 45 H 9.244148 9.483569 2.740951 10.616248 10.832791 46 H 7.269388 6.484532 2.665090 8.521102 7.848073 47 H 11.231835 11.093019 4.655646 12.598364 12.475337 48 H 9.691926 8.685571 4.627891 10.911058 10.009283 21 22 23 24 25 21 C 0.000000 22 C 6.849500 0.000000 23 C 4.711827 8.832855 0.000000 24 C 7.852158 2.536643 9.743749 0.000000 25 C 2.089294 7.648483 5.229328 7.995052 0.000000 26 C 8.949798 3.030958 11.057628 1.403472 9.165854 27 C 7.971306 3.767818 9.667399 1.403505 7.758855 28 C 9.994980 4.412489 12.146401 2.425018 9.998919 29 C 9.125913 4.951051 10.889770 2.425726 8.721659 30 C 10.077289 5.213104 12.073612 2.799684 9.799655 31 C 11.311713 6.618124 13.332956 4.228406 10.884292 32 H 4.796550 4.234262 4.853913 5.688910 5.923794 33 H 3.248407 3.773314 6.102193 4.621266 3.889508 34 H 2.646330 4.489593 5.142842 5.970704 4.132386 35 H 6.303333 4.869992 5.723101 4.862317 6.451329 36 H 5.961972 5.803351 4.325368 6.374612 6.414454 37 H 6.875576 4.698623 5.949623 5.372065 7.496533 38 H 3.672593 5.579587 5.078007 5.532293 3.131668 39 H 4.559227 7.205427 3.375397 7.308485 4.110695 40 H 4.631326 8.527532 2.163943 9.962745 5.926251 41 H 5.524781 9.388724 2.146486 9.745494 5.210346 42 H 1.080774 6.916229 4.802493 8.238578 3.149204 43 H 7.579734 1.081174 9.805461 2.945982 8.442066 44 H 3.134549 8.478625 5.777621 8.575081 1.081183 45 H 9.131495 2.740020 11.321417 2.164347 9.572178 46 H 7.311498 4.027712 8.745532 2.147847 6.989590 47 H 10.879122 5.078149 13.147023 3.409882 10.942507 48 H 9.426367 5.892521 11.024525 3.410878 8.792555 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810792 6.133188 8.076616 7.511544 8.385877 33 H 5.724400 4.895905 6.816132 6.134462 6.995046 34 H 7.015039 6.414429 8.233589 7.726722 8.550224 35 H 6.185107 4.659458 7.122883 5.839935 6.977657 36 H 7.660134 6.339151 8.714168 7.572947 8.678986 37 H 6.511155 5.576221 7.607972 6.820550 7.745781 38 H 6.871698 5.155572 7.717121 6.230555 7.441069 39 H 8.702790 6.878860 9.573670 7.943397 9.239127 40 H 11.147486 10.186863 12.372485 11.510633 12.542059 41 H 11.132485 9.362709 12.047109 10.425157 11.728359 42 H 9.271489 8.518586 10.398826 9.731322 10.610520 43 H 2.928857 4.310664 4.260674 5.311933 5.293268 44 H 9.748519 8.188463 10.473237 9.032576 10.147864 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309318 3.303984 0.000000 34 H 9.912793 2.579374 1.778662 0.000000 35 H 8.217129 3.061716 4.284144 4.725224 0.000000 36 H 9.953935 2.502141 4.741703 4.522138 1.775778 37 H 9.051974 2.484731 4.904950 4.855754 1.774354 38 H 8.605586 4.033141 2.563486 3.473499 3.483803 39 H 10.378837 4.304973 4.507524 4.623124 3.487069 40 H 13.891589 4.520959 6.126240 4.664256 6.458985 41 H 12.858591 5.803238 6.570950 6.162876 5.525974 42 H 11.892900 4.724585 3.642833 2.544934 6.709838 43 H 6.627472 5.173073 4.589452 5.255195 5.932662 44 H 11.138004 6.857030 4.779222 5.183976 7.047199 45 H 4.583340 6.843539 5.939879 7.040172 6.644394 46 H 4.598432 5.560636 4.394995 5.900885 3.816801 47 H 2.673128 8.957980 7.712828 9.080680 8.138782 48 H 2.673347 8.040066 6.619250 8.252034 6.065581 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980337 4.820127 0.000000 39 H 3.124387 4.665270 2.398596 0.000000 40 H 4.970004 6.186923 6.007065 4.954111 0.000000 41 H 4.499873 6.269564 4.735218 2.501857 4.302801 42 H 6.195904 7.014793 4.497614 5.228001 4.226824 43 H 6.849547 5.675897 6.556659 8.260317 9.372225 44 H 7.090361 8.242532 3.650659 4.468129 6.717311 45 H 7.969042 6.712022 7.408476 9.222402 11.205152 46 H 5.512201 4.977078 4.232266 5.850538 9.411785 47 H 9.699160 8.516356 8.753567 10.636399 13.287844 48 H 7.820508 7.240782 6.313550 7.907063 11.835598 41 42 43 44 45 41 H 0.000000 42 H 5.993203 0.000000 43 H 10.431615 7.580625 0.000000 44 H 5.416052 4.166239 9.274753 0.000000 45 H 11.589204 9.332498 2.283442 10.237186 0.000000 46 H 8.332980 7.921600 4.776204 7.390745 4.298440 47 H 13.104493 11.238363 4.718210 11.425946 2.460107 48 H 10.350582 10.121177 6.331628 8.982856 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865683 0.0628657 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6253164745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5710374029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 813 242. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001071 -0.000001567 -0.000001342 2 9 0.000000734 -0.000001042 0.000000921 3 9 -0.000000573 0.000000916 0.000002332 4 8 -0.000000478 0.000000679 0.000000563 5 7 0.000000406 -0.000000513 0.000002094 6 7 -0.000000090 -0.000000207 -0.000001250 7 7 -0.000000063 0.000000254 0.000002289 8 7 0.000000399 -0.000000438 0.000003602 9 7 -0.000000737 0.000000941 -0.000002899 10 6 -0.000000022 0.000000009 0.000000470 11 6 0.000000159 -0.000000134 -0.000000496 12 6 0.000000503 -0.000000736 0.000001055 13 6 -0.000000159 0.000000326 0.000000955 14 6 -0.000000358 0.000000526 -0.000001156 15 6 0.000000381 -0.000000572 -0.000001045 16 6 0.000000212 -0.000000247 0.000001129 17 6 -0.000000720 0.000001058 0.000001308 18 6 0.000000477 -0.000000678 -0.000001644 19 6 0.000000048 -0.000000084 0.000001613 20 6 -0.000000839 0.000001292 0.000001751 21 6 0.000000385 -0.000000605 0.000002784 22 6 0.000000958 -0.000001482 -0.000001589 23 6 -0.000000500 0.000000711 0.000001837 24 6 0.000000228 -0.000000325 -0.000001915 25 6 -0.000000243 0.000000248 0.000003400 26 6 0.000000579 -0.000000772 -0.000002416 27 6 -0.000000324 0.000000468 -0.000001731 28 6 0.000000269 -0.000000420 -0.000002744 29 6 -0.000000518 0.000000772 -0.000001912 30 6 -0.000000264 0.000000329 -0.000002424 31 6 -0.000000452 0.000000693 -0.000002724 32 1 0.000000442 -0.000000626 -0.000000560 33 1 0.000000506 -0.000000714 0.000000793 34 1 0.000000816 -0.000001177 0.000000975 35 1 -0.000000688 0.000000955 -0.000001186 36 1 -0.000000547 0.000000786 -0.000000836 37 1 -0.000000252 0.000000332 -0.000001893 38 1 -0.000000530 0.000000775 0.000001144 39 1 -0.000001025 0.000001508 0.000001165 40 1 0.000000368 -0.000000524 0.000001718 41 1 -0.000001272 0.000001896 0.000001981 42 1 0.000000952 -0.000001329 0.000002735 43 1 0.000001343 -0.000001959 -0.000001915 44 1 -0.000000415 0.000000682 0.000003787 45 1 0.000000904 -0.000001363 -0.000002653 46 1 -0.000000580 0.000000766 -0.000001254 47 1 0.000000489 -0.000000777 -0.000003112 48 1 -0.000000980 0.000001369 -0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003787 RMS 0.000001289 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 0.000000037 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 8.64D-12 DEPred=-2.21D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00260 0.00356 0.00371 0.00611 Eigenvalues --- 0.00744 0.01022 0.01295 0.01425 0.01516 Eigenvalues --- 0.01815 0.01886 0.01904 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02161 0.02164 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02203 0.02222 Eigenvalues --- 0.02242 0.02244 0.02254 0.02267 0.02279 Eigenvalues --- 0.02438 0.02484 0.02513 0.02781 0.04048 Eigenvalues --- 0.04859 0.05123 0.05214 0.05615 0.05632 Eigenvalues --- 0.05685 0.05752 0.06068 0.06684 0.06734 Eigenvalues --- 0.07830 0.08094 0.08494 0.09172 0.12687 Eigenvalues --- 0.14444 0.15357 0.15773 0.15942 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16036 0.16102 0.16178 0.16434 0.17055 Eigenvalues --- 0.17396 0.19439 0.20535 0.21800 0.22173 Eigenvalues --- 0.22615 0.22776 0.23271 0.23918 0.24007 Eigenvalues --- 0.24510 0.24643 0.24873 0.24981 0.25003 Eigenvalues --- 0.25261 0.25399 0.25872 0.26463 0.27671 Eigenvalues --- 0.27889 0.28740 0.29755 0.31320 0.32140 Eigenvalues --- 0.32653 0.33731 0.34196 0.34436 0.34453 Eigenvalues --- 0.34517 0.34616 0.34895 0.35119 0.35344 Eigenvalues --- 0.35360 0.35382 0.35446 0.35513 0.35524 Eigenvalues --- 0.35585 0.35891 0.35929 0.36016 0.36400 Eigenvalues --- 0.36831 0.41023 0.41602 0.42320 0.42686 Eigenvalues --- 0.42831 0.44572 0.44785 0.45247 0.46080 Eigenvalues --- 0.46532 0.46621 0.47179 0.47454 0.47603 Eigenvalues --- 0.48917 0.49194 0.49539 0.49923 0.52151 Eigenvalues --- 0.52592 0.53803 0.55118 0.56304 0.60540 Eigenvalues --- 0.64954 0.66472 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.56902932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54618401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50156 R14 2.55779 -0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 -0.00000 0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 -0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R23 2.05757 0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 -0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 -0.00000 0.00000 -0.00000 -0.00000 1.86016 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26727 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 0.00000 0.00000 0.00000 1.93615 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 0.00000 -0.00000 -0.00000 1.85769 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A20 1.88382 0.00000 0.00000 0.00000 0.00000 1.88382 A21 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A22 1.90196 -0.00000 0.00000 0.00000 0.00000 1.90196 A23 1.88269 -0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A29 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 0.00000 0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 0.00000 0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 0.00000 0.00000 -0.00000 -0.00000 1.98364 A37 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A38 2.17829 -0.00000 0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A40 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A41 2.15545 -0.00000 0.00000 0.00000 0.00000 2.15545 A42 2.13209 0.00000 0.00000 0.00000 0.00000 2.13209 A43 2.05747 -0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A45 2.00204 -0.00000 0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 0.00000 0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A50 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A51 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A52 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A53 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21497 0.00000 0.00000 0.00000 0.00000 2.21497 A57 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.25236 0.00000 0.00000 0.00000 0.00000 2.25237 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A63 2.12480 0.00000 0.00000 0.00000 0.00000 2.12481 A64 2.08245 0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A66 2.00385 0.00000 0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A70 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09950 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07339 -0.00000 0.00000 -0.00000 -0.00000 2.07339 A74 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A75 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A76 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A79 2.10240 -0.00000 0.00000 0.00000 0.00000 2.10240 A80 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A83 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D1 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D2 -3.12545 0.00000 0.00000 0.00001 0.00001 -3.12544 D3 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D4 3.12593 -0.00000 0.00000 0.00001 0.00001 3.12594 D5 -2.85153 0.00000 0.00000 -0.00001 -0.00001 -2.85154 D6 -0.76711 -0.00000 0.00000 -0.00001 -0.00001 -0.76712 D7 1.34337 -0.00000 0.00000 -0.00001 -0.00001 1.34337 D8 3.00549 0.00000 0.00000 -0.00001 -0.00001 3.00548 D9 0.01354 0.00000 0.00000 0.00000 0.00000 0.01354 D10 -1.01276 -0.00000 0.00000 0.00000 0.00000 -1.01276 D11 1.06649 0.00000 0.00000 -0.00000 -0.00000 1.06649 D12 3.13481 -0.00000 0.00000 -0.00000 -0.00000 3.13481 D13 1.94469 -0.00000 0.00000 -0.00001 -0.00001 1.94468 D14 -2.25925 0.00000 0.00000 -0.00001 -0.00001 -2.25926 D15 -0.19093 -0.00000 0.00000 -0.00001 -0.00001 -0.19094 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D18 -2.99302 -0.00000 0.00000 0.00001 0.00001 -2.99301 D19 0.15670 -0.00000 0.00000 0.00001 0.00001 0.15671 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.12587 -0.00000 0.00000 -0.00001 -0.00001 3.12587 D22 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12746 0.00000 0.00000 -0.00000 -0.00000 -3.12747 D24 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D25 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00000 0.00000 0.01796 D27 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D30 -0.93285 -0.00000 0.00000 -0.00001 -0.00001 -0.93286 D31 1.22422 -0.00000 0.00000 -0.00001 -0.00001 1.22421 D32 -3.00881 -0.00000 0.00000 -0.00001 -0.00001 -3.00882 D33 -3.00331 -0.00000 0.00000 -0.00001 -0.00001 -3.00331 D34 -0.84624 0.00000 0.00000 -0.00001 -0.00001 -0.84624 D35 1.20392 -0.00000 0.00000 -0.00001 -0.00001 1.20391 D36 1.17254 -0.00000 0.00000 -0.00001 -0.00001 1.17253 D37 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95358 D38 -0.90342 -0.00000 0.00000 -0.00001 -0.00001 -0.90343 D39 1.23814 0.00000 0.00000 0.00000 0.00000 1.23814 D40 -0.84286 -0.00000 0.00000 0.00000 0.00000 -0.84286 D41 -2.95289 -0.00000 0.00000 0.00000 0.00000 -2.95288 D42 -2.98797 0.00000 0.00000 0.00000 0.00000 -2.98797 D43 1.21421 -0.00000 0.00000 0.00000 0.00000 1.21421 D44 -0.89581 -0.00000 0.00000 0.00000 0.00000 -0.89581 D45 -0.88472 0.00000 0.00000 0.00000 0.00000 -0.88472 D46 -2.96572 0.00000 0.00000 0.00000 0.00000 -2.96572 D47 1.20744 0.00000 0.00000 0.00000 0.00000 1.20744 D48 -3.05443 0.00000 0.00000 0.00000 0.00000 -3.05443 D49 0.07666 -0.00000 0.00000 0.00000 0.00000 0.07666 D50 1.15855 -0.00000 0.00000 0.00000 0.00000 1.15855 D51 -1.99354 -0.00000 0.00000 0.00000 0.00000 -1.99354 D52 -0.95289 0.00000 0.00000 0.00000 0.00000 -0.95289 D53 2.17821 0.00000 0.00000 0.00000 0.00000 2.17821 D54 1.11591 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D55 -0.98242 -0.00000 0.00000 -0.00000 -0.00000 -0.98242 D56 -3.07516 -0.00000 0.00000 -0.00000 -0.00000 -3.07516 D57 -1.05263 0.00000 0.00000 0.00000 0.00000 -1.05263 D58 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D59 1.03948 0.00000 0.00000 0.00000 0.00000 1.03948 D60 -3.12146 -0.00000 0.00000 -0.00000 -0.00000 -3.12146 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02935 -0.00000 0.00000 -0.00000 -0.00000 -1.02935 D63 1.88064 -0.00000 0.00000 -0.00002 -0.00002 1.88062 D64 -1.24871 -0.00000 0.00000 -0.00002 -0.00002 -1.24873 D65 -2.23696 -0.00000 0.00000 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-0.00000 -0.00000 3.13567 D84 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00309 0.00000 0.00000 0.00000 0.00000 0.00310 D86 -3.12609 0.00000 0.00000 -0.00001 -0.00001 -3.12609 D87 3.13017 0.00000 0.00000 0.00000 0.00000 3.13018 D88 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D89 -2.96544 -0.00000 0.00000 -0.00007 -0.00007 -2.96551 D90 0.17834 -0.00000 0.00000 -0.00007 -0.00007 0.17827 D91 0.19120 -0.00000 0.00000 -0.00007 -0.00007 0.19113 D92 -2.94820 -0.00000 0.00000 -0.00007 -0.00007 -2.94827 D93 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D97 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00230 0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D101 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D102 0.02319 -0.00000 0.00000 -0.00001 -0.00001 0.02318 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00808 D104 -3.12059 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13302 0.00000 0.00000 0.00000 0.00000 3.13303 D106 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00499 D107 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D108 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13873 D109 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D111 3.12456 0.00000 0.00000 0.00001 0.00001 3.12456 D112 -0.01069 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.106776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638967 2.626428 2 9 0 -3.561657 -1.007056 1.755017 3 9 0 -6.954957 -0.903886 -1.475133 4 8 0 -0.769899 0.271089 -1.207598 5 7 0 -2.133236 1.985797 0.761380 6 7 0 1.554918 -1.070614 0.258093 7 7 0 -1.851462 2.695587 -0.352781 8 7 0 -3.721145 3.485790 0.630770 9 7 0 8.609291 0.937818 -1.742079 10 6 0 -1.496751 -0.217837 -0.104312 11 6 0 -0.874028 -1.585060 0.303025 12 6 0 -1.376488 0.793106 1.064135 13 6 0 -2.971579 -0.418584 -0.466099 14 6 0 -0.802560 -2.538073 -0.891394 15 6 0 0.487894 -1.409689 0.913359 16 6 0 -3.934057 -0.797489 0.470309 17 6 0 -3.418288 -0.213248 -1.772519 18 6 0 2.654015 -0.966707 1.078905 19 6 0 -5.274721 -0.967032 0.163322 20 6 0 -4.753359 -0.372520 -2.132683 21 6 0 -3.254812 2.458944 1.323946 22 6 0 2.409501 -1.237973 2.402784 23 6 0 -5.661449 -0.746980 -1.152214 24 6 0 3.940797 -0.572510 0.493109 25 6 0 -2.832391 3.583623 -0.385384 26 6 0 5.137845 -0.647739 1.221911 27 6 0 3.979221 -0.104993 -0.829682 28 6 0 6.340126 -0.258889 0.653031 29 6 0 5.176245 0.285026 -1.410164 30 6 0 6.364376 0.211184 -0.668926 31 6 0 7.601675 0.611516 -1.260595 32 1 0 -1.533385 -2.010646 1.066516 33 1 0 -0.325156 1.061992 1.190510 34 1 0 -1.757295 0.383997 1.998556 35 1 0 -0.132282 -2.136736 -1.652881 36 1 0 -1.793748 -2.675039 -1.331713 37 1 0 -0.426225 -3.513775 -0.573207 38 1 0 -0.982269 1.221391 -1.282192 39 1 0 -2.686450 0.073394 -2.519574 40 1 0 -5.988976 -1.257799 0.924909 41 1 0 -5.090578 -0.211181 -3.150820 42 1 0 -3.680040 2.036064 2.223071 43 1 0 3.092595 -1.213861 3.240483 44 1 0 -2.898042 4.326878 -1.167828 45 1 0 5.136308 -1.024354 2.239818 46 1 0 3.053015 -0.050364 -1.391686 47 1 0 7.262513 -0.321352 1.221408 48 1 0 5.199190 0.648572 -2.432552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453068 0.000000 3 F 8.767769 4.686043 0.000000 4 O 4.548263 4.266692 6.301356 0.000000 5 N 4.998440 3.461917 6.049897 2.945469 0.000000 6 N 2.562217 5.331431 8.686187 3.058299 4.816371 7 N 5.872003 4.590985 6.345198 2.789029 1.350760 8 N 7.093706 4.634116 5.844794 4.735372 2.188262 9 N 9.345863 12.811876 15.675106 9.418036 11.080047 10 C 3.816617 2.888565 5.669376 1.408760 2.451641 11 C 2.840608 3.108973 6.372090 2.395436 3.814015 12 C 3.594102 2.914252 6.359794 2.408573 1.444590 13 C 4.997292 2.372308 4.137749 2.423400 2.826760 14 C 3.952600 4.118266 6.392441 2.827091 4.996775 15 C 1.749533 4.155642 7.833056 2.984211 4.292172 16 C 5.233073 1.353911 3.594704 3.737530 3.327817 17 C 6.231863 3.618590 3.615722 2.750942 3.592743 18 C 2.537025 6.252466 9.942806 4.299235 5.633460 19 C 6.551982 2.338735 2.347705 4.868859 4.352678 20 C 7.392094 4.115459 2.358337 4.139803 4.560955 21 C 5.882421 3.506157 5.730143 4.167759 1.341000 22 C 1.712832 6.010628 10.141150 5.041896 5.807182 23 C 7.503367 3.595658 1.342408 4.996678 4.855739 24 C 3.976172 7.620239 11.077059 5.078850 6.596270 25 C 7.017628 5.117371 6.190383 3.987830 2.087327 26 C 4.703867 8.723224 12.392558 6.453541 7.747013 27 C 4.966418 8.022421 10.982308 4.778954 6.653196 28 C 6.078150 9.990967 13.479775 7.368533 8.766312 29 C 6.285279 9.382898 12.189495 5.949609 7.812601 30 C 6.760079 10.290079 13.390219 7.154832 8.797979 31 C 8.184800 11.676201 14.636871 8.378660 10.037207 32 H 2.797880 2.365399 6.089198 3.310713 4.052714 33 H 3.245491 3.882598 7.411112 2.564029 2.075264 34 H 3.289398 2.291301 6.382856 3.356654 2.058567 35 H 4.399464 4.964933 6.935445 2.530308 5.179552 36 H 4.822723 3.928813 5.458538 3.121433 5.120516 37 H 3.893350 4.640603 7.088676 3.853020 5.911032 38 H 5.147059 4.565507 6.342478 0.976595 2.466826 39 H 6.425504 4.495052 4.501787 2.330994 3.837707 40 H 6.969966 2.577563 2.611240 5.841562 5.041268 41 H 8.344873 5.199833 2.600707 4.762034 5.373816 42 H 5.777264 3.081180 5.748486 4.832551 2.128772 43 H 2.449854 6.821176 11.103441 6.075307 6.610073 44 H 7.960166 6.118355 6.626755 4.580393 3.128488 45 H 4.436770 8.711482 12.649667 6.960326 8.005814 46 H 4.891807 7.387210 10.044648 3.840819 5.973177 47 H 6.782422 10.858986 14.482649 8.412532 9.685797 48 H 7.109026 9.850344 12.290243 6.105164 8.108875 6 7 8 9 10 6 N 0.000000 7 N 5.114769 0.000000 8 N 6.981156 2.255550 0.000000 9 N 7.602543 10.698002 12.812580 0.000000 10 C 3.189240 2.945437 4.382366 10.302907 0.000000 11 C 2.483235 4.439527 5.824689 10.024006 1.556600 12 C 3.565992 2.419233 3.596633 10.373599 1.549755 13 C 4.630202 3.311429 4.124209 11.729642 1.531766 14 C 3.005405 5.364839 6.864550 10.069182 2.546545 15 C 1.297261 4.891727 6.462319 8.861107 2.528829 16 C 5.499862 4.149248 4.291568 12.854630 2.570340 17 C 5.439783 3.596098 4.421583 12.082571 2.544649 18 C 1.375697 5.980087 7.788980 6.859335 4.380601 19 C 6.831082 5.039826 4.739169 14.143012 3.860826 20 C 6.782147 4.582831 4.856819 13.432423 3.839755 21 C 6.060307 2.199273 1.323771 12.347925 3.506545 22 C 2.314740 6.420424 7.939697 7.768613 4.752369 23 C 7.360004 5.196764 4.985995 14.381950 4.326985 24 C 2.448623 6.704197 8.671453 5.391845 5.481754 25 C 6.428411 1.323590 1.353523 11.821716 4.039064 26 C 3.734318 7.906193 9.793733 4.832201 6.779494 27 C 2.827176 6.485951 8.621037 4.832956 5.524959 28 C 4.869609 8.765997 10.735562 3.509668 7.873493 29 C 4.211276 7.504501 9.673357 3.510286 6.818137 30 C 5.062929 8.589075 10.683163 2.592161 7.893045 31 C 6.457495 9.722617 11.834059 1.163439 9.209026 32 H 3.327886 4.925871 5.931861 10.929571 2.141575 33 H 2.992004 2.716613 4.209613 9.404246 2.164985 34 H 4.014456 3.298652 3.917737 11.034726 2.202758 35 H 2.763166 5.291237 7.050376 9.266927 2.818158 36 H 4.039211 5.459419 6.746999 11.020179 2.762708 37 H 3.253463 6.374642 7.829429 10.140192 3.497012 38 H 3.750078 1.947449 4.035885 9.606765 1.929630 39 H 5.197441 3.502584 4.758120 11.355417 2.708079 40 H 7.575620 5.863512 5.266043 15.001431 4.724500 41 H 7.518107 5.173992 5.462908 13.819955 4.711353 42 H 6.396669 3.227023 2.153791 12.959792 3.906857 43 H 3.358514 7.255276 8.678961 7.738835 5.765571 44 H 7.141080 2.102556 2.149391 12.009755 4.873308 45 H 4.093376 8.329974 10.069008 5.636243 7.081164 46 H 2.450913 5.716071 7.904679 5.654333 4.731358 47 H 5.836609 9.728543 11.639756 3.490211 8.859625 48 H 4.845193 7.630689 9.849169 3.491304 7.141918 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905156 3.062312 0.000000 15 C 1.502696 2.889803 3.853978 2.489108 0.000000 16 C 3.164179 3.069818 1.395275 3.832772 4.486060 17 C 3.558512 3.637074 1.395867 3.608770 4.889137 18 C 3.664892 4.397967 5.859588 4.277754 2.217142 19 C 4.446073 4.371015 2.449781 4.856008 5.828055 20 C 4.738369 4.793912 2.440157 4.673247 6.150189 21 C 4.802539 2.524008 3.400684 5.990947 5.398403 22 C 3.912930 4.500108 6.152878 4.781131 2.437303 23 C 5.073411 5.064086 2.795353 5.185060 6.520751 24 C 4.923812 5.519465 6.980309 5.317868 3.577711 25 C 5.569952 3.465219 4.005440 6.469267 6.135486 26 C 6.153498 6.673639 8.286413 6.582388 4.722056 27 C 5.198813 5.751239 6.967364 5.365550 4.114583 28 C 7.343382 7.798835 9.380075 7.654926 5.969986 29 C 6.560338 7.022721 8.232457 6.632128 5.500132 30 C 7.521015 7.953810 9.359369 7.679380 6.297927 31 C 8.894234 9.276031 10.652982 8.982616 7.708257 32 H 1.094894 2.808140 2.636659 2.155388 2.114279 33 H 2.845307 1.092505 3.455432 4.186013 2.616691 34 H 2.744480 1.088819 2.862367 4.219221 3.071780 35 H 2.163355 4.184998 3.524501 1.090966 2.738395 36 H 2.169402 4.235826 2.688524 1.093203 3.441997 37 H 2.165237 4.704584 4.008803 1.093099 2.733619 38 H 3.225026 2.417455 2.704233 3.783991 3.728861 39 H 3.741979 3.882906 2.130752 3.608292 4.905204 40 H 5.162996 5.049816 3.426933 5.642425 6.478661 41 H 5.621021 5.706918 3.426500 5.376479 7.005236 42 H 4.967173 2.862591 3.709292 6.237188 5.564192 43 H 4.949802 5.360700 7.151602 5.830795 3.498331 44 H 6.419583 4.447958 4.797629 7.182967 6.978833 45 H 6.339535 6.863083 8.568943 6.882296 4.849302 46 H 4.544117 5.134490 6.106392 4.615674 3.706864 47 H 8.285149 8.712008 10.372742 8.626888 6.868394 48 H 7.025417 7.448977 8.471554 6.967846 6.134156 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618286 6.750642 0.000000 19 C 1.385772 2.786039 7.981424 0.000000 20 C 2.761779 1.391942 8.095464 2.428354 0.000000 21 C 3.434302 4.093340 6.834425 4.142994 4.712867 22 C 6.645993 7.241984 1.373327 8.008487 8.522092 23 C 2.370446 2.387765 8.612381 1.388747 1.387864 24 C 7.878100 7.708324 1.467772 9.229852 9.084224 25 C 4.597828 4.084562 7.276695 5.193700 4.732255 26 C 9.104215 9.075395 2.508307 10.471107 10.448204 27 C 8.049193 7.458136 2.478191 9.346904 8.833309 28 C 10.289913 10.055447 3.777538 11.646714 11.438467 29 C 9.365128 8.616586 3.758184 10.642659 9.977547 30 C 10.410235 9.853860 4.267214 11.728145 11.228861 31 C 11.749657 11.062634 5.695910 13.050705 12.424803 32 H 2.755075 3.852741 4.315586 3.987791 4.825616 33 H 4.123170 4.469143 3.606042 5.447040 5.719302 34 H 2.910282 4.163725 4.704233 4.191139 5.159056 35 H 4.555767 3.809455 4.073705 5.577766 4.969610 36 H 3.369480 2.982256 5.339669 4.155669 3.834377 37 H 4.557633 4.613487 4.324917 5.525964 5.569878 38 H 3.982485 2.869285 4.856451 5.030293 4.181507 39 H 3.354752 1.084362 6.523145 3.870344 2.149567 40 H 2.154353 3.869837 8.649262 1.083845 3.414577 41 H 3.846281 2.167089 8.856642 3.404227 1.084597 42 H 3.341515 4.592674 7.102534 3.975444 5.091746 43 H 7.564460 8.277862 2.219427 8.918621 9.546610 44 H 5.478683 4.609670 7.993447 5.953659 5.143684 45 H 9.244142 9.483557 2.740953 10.616244 10.832783 46 H 7.269415 6.484545 2.665090 8.521121 7.848079 47 H 11.231832 11.093006 4.655647 12.598360 12.475325 48 H 9.691950 8.685580 4.627891 10.911075 10.009285 21 22 23 24 25 21 C 0.000000 22 C 6.849491 0.000000 23 C 4.711817 8.832855 0.000000 24 C 7.852183 2.536644 9.743749 0.000000 25 C 2.089294 7.648470 5.229313 7.995077 0.000000 26 C 8.949780 3.030956 11.057625 1.403473 9.165832 27 C 7.971394 3.767825 9.667404 1.403505 7.758953 28 C 9.994978 4.412488 12.146396 2.425018 9.998914 29 C 9.126006 4.951057 10.889774 2.425727 8.721763 30 C 10.077337 5.213107 12.073612 2.799685 9.799707 31 C 11.311770 6.618128 13.332956 4.228407 10.884353 32 H 4.796542 4.234264 4.853919 5.688910 5.923789 33 H 3.248409 3.773301 6.102193 4.621290 3.889510 34 H 2.646330 4.489585 5.142848 5.970722 4.132385 35 H 6.303330 4.869996 5.723091 4.862309 6.451329 36 H 5.961964 5.803355 4.325361 6.374606 6.414449 37 H 6.875570 4.698632 5.949620 5.372052 7.496530 38 H 3.672593 5.579572 5.078002 5.532301 3.131670 39 H 4.559224 7.205416 3.375397 7.308478 4.110690 40 H 4.631314 8.527539 2.163943 9.962753 5.926235 41 H 5.524775 9.388717 2.146486 9.745487 5.210334 42 H 1.080774 6.916222 4.802485 8.238603 3.149204 43 H 7.579722 1.081174 9.805460 2.945986 8.442050 44 H 3.134549 8.478612 5.777603 8.575106 1.081183 45 H 9.131434 2.740012 11.321413 2.164348 9.572111 46 H 7.311631 4.027720 8.745542 2.147847 6.989742 47 H 10.879094 5.078146 13.147016 3.409883 10.942472 48 H 9.426498 5.892529 11.024533 3.410879 8.792708 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792130 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411383 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810798 6.133181 8.076621 7.511537 8.385876 33 H 5.724381 4.895988 6.816128 6.134541 6.995085 34 H 7.015027 6.414489 8.233588 7.726781 8.550255 35 H 6.185126 4.659410 7.122893 5.839889 6.977640 36 H 7.660151 6.339112 8.714177 7.572908 8.678971 37 H 6.511181 5.576157 7.607986 6.820488 7.745756 38 H 6.871679 5.155623 7.717110 6.230606 7.441089 39 H 8.702777 6.878861 9.573657 7.943396 9.239119 40 H 11.147489 10.186879 12.372489 11.510648 12.542069 41 H 11.132475 9.362704 12.047097 10.425150 11.728348 42 H 9.271473 8.518668 10.398825 9.731408 10.610566 43 H 2.928851 4.310677 4.260673 5.311946 5.293277 44 H 9.748495 8.188564 10.473230 9.032685 10.147918 45 H 1.085346 3.406745 2.133778 3.877943 3.390501 46 H 3.396213 1.084754 3.876783 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784707 0.000000 33 H 8.309362 3.303982 0.000000 34 H 9.912827 2.579370 1.778662 0.000000 35 H 8.217108 3.061717 4.284150 4.725226 0.000000 36 H 9.953917 2.502140 4.741705 4.522137 1.775777 37 H 9.051944 2.484732 4.904952 4.855753 1.774354 38 H 8.605609 4.033140 2.563486 3.473500 3.483806 39 H 10.378830 4.304977 4.507522 4.623127 3.487063 40 H 13.891600 4.520964 6.126241 4.664261 6.458977 41 H 12.858579 5.803242 6.570948 6.162880 5.525964 42 H 11.892954 4.724575 3.642834 2.544932 6.709832 43 H 6.627481 5.173073 4.589435 5.255184 5.932667 44 H 11.138069 6.857025 4.779224 5.183976 7.047199 45 H 4.583339 6.843553 5.939822 7.040130 6.644438 46 H 4.598432 5.560623 4.395123 5.900974 3.816712 47 H 2.673128 8.957987 7.712803 9.080662 8.138806 48 H 2.673348 8.040055 6.619358 8.252115 6.065512 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980341 4.820128 0.000000 39 H 3.124391 4.665270 2.398591 0.000000 40 H 4.969995 6.186919 6.007061 4.954111 0.000000 41 H 4.499871 6.269562 4.735212 2.501856 4.302801 42 H 6.195891 7.014784 4.497614 5.227999 4.226812 43 H 6.849551 5.675908 6.556642 8.260305 9.372232 44 H 7.090357 8.242530 3.650660 4.468122 6.717294 45 H 7.969082 6.712086 7.408436 9.222387 11.205152 46 H 5.512134 4.976970 4.232359 5.850547 9.411806 47 H 9.699182 8.516390 8.753543 10.636383 13.287844 48 H 7.820449 7.240690 6.313627 7.907068 11.835618 41 42 43 44 45 41 H 0.000000 42 H 5.993199 0.000000 43 H 10.431608 7.580615 0.000000 44 H 5.416037 4.166239 9.274736 0.000000 45 H 11.589195 9.332440 2.283420 10.237115 0.000000 46 H 8.332978 7.921721 4.776220 7.390903 4.298441 47 H 13.104479 11.238336 4.718204 11.425908 2.460105 48 H 10.350575 10.121299 6.331645 8.983019 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628655 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6253433219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5710642079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 813 242. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001003 -0.000001558 -0.000001260 2 9 0.000000653 -0.000001027 0.000000772 3 9 -0.000000796 0.000000883 0.000002261 4 8 -0.000000464 0.000000710 0.000000242 5 7 0.000000071 -0.000000390 0.000002049 6 7 0.000000176 -0.000000204 -0.000001123 7 7 -0.000000043 0.000000101 0.000002276 8 7 0.000000294 -0.000000316 0.000003373 9 7 -0.000000728 0.000000951 -0.000002909 10 6 -0.000000073 0.000000006 0.000000754 11 6 0.000000222 -0.000000247 -0.000000666 12 6 0.000000553 -0.000000529 0.000000993 13 6 -0.000000181 0.000000281 0.000000882 14 6 -0.000000437 0.000000474 -0.000001073 15 6 0.000000393 -0.000000523 -0.000000953 16 6 0.000000263 -0.000000328 0.000001404 17 6 -0.000000722 0.000001086 0.000001231 18 6 0.000000463 -0.000000570 -0.000001561 19 6 -0.000000092 -0.000000055 0.000001457 20 6 -0.000001003 0.000001235 0.000001757 21 6 0.000000864 -0.000000877 0.000002933 22 6 0.000001012 -0.000001526 -0.000001748 23 6 -0.000000090 0.000000777 0.000001998 24 6 0.000000164 -0.000000392 -0.000001986 25 6 -0.000000169 0.000000294 0.000003567 26 6 0.000000542 -0.000000738 -0.000002494 27 6 -0.000000370 0.000000445 -0.000001627 28 6 0.000000186 -0.000000502 -0.000002726 29 6 -0.000000529 0.000000790 -0.000001805 30 6 -0.000000244 0.000000340 -0.000002464 31 6 -0.000000463 0.000000708 -0.000002735 32 1 0.000000407 -0.000000651 -0.000000511 33 1 0.000000465 -0.000000667 0.000000806 34 1 0.000000760 -0.000001232 0.000000943 35 1 -0.000000654 0.000001010 -0.000001197 36 1 -0.000000568 0.000000780 -0.000000849 37 1 -0.000000246 0.000000335 -0.000001915 38 1 -0.000000448 0.000000806 0.000001186 39 1 -0.000000981 0.000001488 0.000001196 40 1 0.000000435 -0.000000521 0.000001757 41 1 -0.000001270 0.000001895 0.000001986 42 1 0.000000836 -0.000001272 0.000002752 43 1 0.000001365 -0.000001957 -0.000002010 44 1 -0.000000445 0.000000679 0.000003777 45 1 0.000000898 -0.000001421 -0.000002653 46 1 -0.000000529 0.000000820 -0.000001249 47 1 0.000000518 -0.000000804 -0.000003106 48 1 -0.000000995 0.000001412 -0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003777 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 1.09D-11 DEPred=-2.11D-11 R=-5.18D-01 Trust test=-5.18D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00272 0.00354 0.00377 0.00608 Eigenvalues --- 0.00747 0.01021 0.01261 0.01425 0.01516 Eigenvalues --- 0.01817 0.01888 0.01906 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02243 0.02244 0.02255 0.02267 0.02283 Eigenvalues --- 0.02438 0.02482 0.02512 0.02781 0.04047 Eigenvalues --- 0.04859 0.05124 0.05196 0.05603 0.05634 Eigenvalues --- 0.05686 0.05751 0.06057 0.06676 0.06739 Eigenvalues --- 0.07833 0.08092 0.08473 0.09170 0.12699 Eigenvalues --- 0.14378 0.15328 0.15783 0.15940 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16040 0.16105 0.16181 0.16433 0.17063 Eigenvalues --- 0.17375 0.19502 0.20552 0.21747 0.22178 Eigenvalues --- 0.22607 0.22775 0.23269 0.23910 0.23994 Eigenvalues --- 0.24512 0.24639 0.24873 0.24978 0.25002 Eigenvalues --- 0.25265 0.25407 0.25867 0.26461 0.27661 Eigenvalues --- 0.27896 0.28749 0.29761 0.31312 0.32092 Eigenvalues --- 0.32646 0.33683 0.34194 0.34436 0.34454 Eigenvalues --- 0.34512 0.34617 0.34898 0.35137 0.35344 Eigenvalues --- 0.35363 0.35383 0.35448 0.35517 0.35522 Eigenvalues --- 0.35587 0.35891 0.35931 0.36015 0.36399 Eigenvalues --- 0.36834 0.41018 0.41608 0.42319 0.42754 Eigenvalues --- 0.42907 0.44577 0.44747 0.45211 0.46024 Eigenvalues --- 0.46503 0.46548 0.47155 0.47447 0.47608 Eigenvalues --- 0.48859 0.49162 0.49524 0.49891 0.52156 Eigenvalues --- 0.52634 0.53793 0.55136 0.56339 0.60519 Eigenvalues --- 0.64874 0.66389 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.86076966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54807865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 -0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50156 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56175 -0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26727 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A27 2.14272 -0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 -0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 -0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A40 2.04583 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2.10917 A59 2.25237 -0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A63 2.12481 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 A65 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 0.00000 0.00000 0.00000 0.00000 2.00385 A67 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A70 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 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-0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.464433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638993 2.626430 2 9 0 -3.561649 -1.007038 1.755031 3 9 0 -6.954969 -0.903888 -1.475099 4 8 0 -0.769904 0.271058 -1.207619 5 7 0 -2.133215 1.985802 0.761344 6 7 0 1.554912 -1.070616 0.258098 7 7 0 -1.851438 2.695575 -0.352827 8 7 0 -3.721103 3.485816 0.630725 9 7 0 8.609273 0.937884 -1.742051 10 6 0 -1.496751 -0.217850 -0.104321 11 6 0 -0.874033 -1.585070 0.303031 12 6 0 -1.376476 0.793109 1.064112 13 6 0 -2.971582 -0.418594 -0.466096 14 6 0 -0.802569 -2.538096 -0.891378 15 6 0 0.487890 -1.409699 0.913364 16 6 0 -3.934056 -0.797484 0.470322 17 6 0 -3.418298 -0.213272 -1.772516 18 6 0 2.654011 -0.966718 1.078908 19 6 0 -5.274723 -0.967024 0.163346 20 6 0 -4.753373 -0.372541 -2.132669 21 6 0 -3.254780 2.458972 1.323911 22 6 0 2.409502 -1.237998 2.402785 23 6 0 -5.661458 -0.746985 -1.152190 24 6 0 3.940790 -0.572510 0.493114 25 6 0 -2.832354 3.583625 -0.385435 26 6 0 5.137850 -0.647819 1.221888 27 6 0 3.979199 -0.104899 -0.829644 28 6 0 6.340129 -0.258954 0.653013 29 6 0 5.176220 0.285137 -1.410120 30 6 0 6.364363 0.211216 -0.668909 31 6 0 7.601659 0.611567 -1.260573 32 1 0 -1.533391 -2.010646 1.066527 33 1 0 -0.325142 1.061988 1.190481 34 1 0 -1.757285 0.384014 1.998539 35 1 0 -0.132290 -2.136770 -1.652869 36 1 0 -1.793758 -2.675062 -1.331695 37 1 0 -0.426239 -3.513796 -0.573181 38 1 0 -0.982263 1.221361 -1.282220 39 1 0 -2.686463 0.073358 -2.519578 40 1 0 -5.988974 -1.257778 0.924941 41 1 0 -5.090598 -0.211213 -3.150806 42 1 0 -3.680010 2.036109 2.223044 43 1 0 3.092599 -1.213889 3.240480 44 1 0 -2.898000 4.326872 -1.167887 45 1 0 5.136324 -1.024514 2.239766 46 1 0 3.052984 -0.050210 -1.391627 47 1 0 7.262526 -0.321479 1.221368 48 1 0 5.199154 0.648758 -2.432482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767767 4.686043 0.000000 4 O 4.548281 4.266693 6.301355 0.000000 5 N 4.998465 3.461926 6.049901 2.945468 0.000000 6 N 2.562217 5.331421 8.686187 3.058298 4.816351 7 N 5.872027 4.590995 6.345207 2.789026 1.350761 8 N 7.093731 4.634137 5.844817 4.735373 2.188262 9 N 9.345861 12.811856 15.675108 9.418027 11.079990 10 C 3.816630 2.888566 5.669377 1.408760 2.451641 11 C 2.840607 3.108972 6.372091 2.395437 3.814016 12 C 3.594125 2.914254 6.359794 2.408575 1.444590 13 C 4.997298 2.372309 4.137749 2.423400 2.826763 14 C 3.952590 4.118269 6.392448 2.827088 4.996775 15 C 1.749533 4.155636 7.833055 2.984218 4.292171 16 C 5.233074 1.353911 3.594705 3.737530 3.327823 17 C 6.231870 3.618591 3.615723 2.750941 3.592744 18 C 2.537024 6.252455 9.942806 4.299242 5.633450 19 C 6.551980 2.338735 2.347705 4.868859 4.352683 20 C 7.392098 4.115459 2.358337 4.139803 4.560956 21 C 5.882446 3.506175 5.730156 4.167760 1.340999 22 C 1.712832 6.010622 10.141151 5.041913 5.807194 23 C 7.503366 3.595658 1.342408 4.996678 4.855742 24 C 3.976172 7.620226 11.077059 5.078852 6.596245 25 C 7.017652 5.117387 6.190404 3.987830 2.087327 26 C 4.703867 8.723220 12.392562 6.453557 7.747028 27 C 4.966415 8.022394 10.982306 4.778932 6.653111 28 C 6.078150 9.990960 13.479779 7.368543 8.766312 29 C 6.285276 9.382870 12.189494 5.949587 7.812513 30 C 6.760077 10.290061 13.390221 7.154827 8.797933 31 C 8.184798 11.676181 14.636873 8.378652 10.037154 32 H 2.797877 2.365395 6.089194 3.310714 4.052718 33 H 3.245518 3.882598 7.411113 2.564034 2.075263 34 H 3.289421 2.291299 6.382850 3.356655 2.058567 35 H 4.399456 4.964935 6.935456 2.530303 5.179549 36 H 4.822715 3.928819 5.458546 3.121425 5.120518 37 H 3.893332 4.640604 7.088681 3.853017 5.911033 38 H 5.147078 4.565511 6.342484 0.976595 2.466823 39 H 6.425513 4.495052 4.501787 2.330992 3.837705 40 H 6.969960 2.577561 2.611241 5.841562 5.041275 41 H 8.344877 5.199833 2.600707 4.762033 5.373817 42 H 5.777289 3.081200 5.748495 4.832553 2.128772 43 H 2.449856 6.821171 11.103442 6.075326 6.610089 44 H 7.960191 6.118372 6.626781 4.580392 3.128487 45 H 4.436771 8.711487 12.649669 6.960351 8.005869 46 H 4.891803 7.387174 10.044643 3.840773 5.973047 47 H 6.782422 10.858985 14.482655 8.412550 9.685820 48 H 7.109022 9.850309 12.290240 6.105129 8.108752 6 7 8 9 10 6 N 0.000000 7 N 5.114748 0.000000 8 N 6.981136 2.255550 0.000000 9 N 7.602544 10.697939 12.812502 0.000000 10 C 3.189232 2.945438 4.382371 10.302892 0.000000 11 C 2.483235 4.439526 5.824695 10.024009 1.556600 12 C 3.565974 2.419232 3.596633 10.373558 1.549755 13 C 4.630199 3.311435 4.124223 11.729633 1.531766 14 C 3.005414 5.364837 6.864558 10.069204 2.546545 15 C 1.297261 4.891724 6.462319 8.861108 2.528830 16 C 5.499856 4.149257 4.291589 12.854618 2.570340 17 C 5.439784 3.596103 4.421596 12.082572 2.544649 18 C 1.375696 5.980077 7.788967 6.859334 4.380599 19 C 6.831078 5.039836 4.739193 14.143003 3.860826 20 C 6.782149 4.582838 4.856835 13.432427 3.839755 21 C 6.060288 2.199273 1.323771 12.347857 3.506550 22 C 2.314740 6.420437 7.939706 7.768609 4.752377 23 C 7.360003 5.196773 4.986017 14.381950 4.326985 24 C 2.448623 6.704171 8.671422 5.391845 5.481748 25 C 6.428390 1.323590 1.353523 11.821640 4.039068 26 C 3.734313 7.906210 9.793746 4.832201 6.779501 27 C 2.827183 6.485857 8.620938 4.832956 5.524933 28 C 4.869605 8.765998 10.735557 3.509668 7.873495 29 C 4.211281 7.504402 9.673249 3.510286 6.818112 30 C 5.062930 8.589024 10.683103 2.592161 7.893033 31 C 6.457496 9.722558 11.833988 1.163439 9.209013 32 H 3.327887 4.925874 5.931871 10.929573 2.141575 33 H 2.991980 2.716613 4.209610 9.404197 2.164986 34 H 4.014441 3.298652 3.917738 11.034687 2.202757 35 H 2.763174 5.291232 7.050380 9.266950 2.818157 36 H 4.039217 5.459419 6.747012 11.020200 2.762707 37 H 3.253477 6.374641 7.829438 10.140226 3.497011 38 H 3.750067 1.947445 4.035884 9.606736 1.929631 39 H 5.197445 3.502585 4.758126 11.355422 2.708078 40 H 7.575614 5.863522 5.266069 15.001419 4.724500 41 H 7.518112 5.173998 5.462922 13.819966 4.711354 42 H 6.396653 3.227024 2.153791 12.959728 3.906863 43 H 3.358513 7.255293 8.678974 7.738826 5.765581 44 H 7.141060 2.102556 2.149391 12.009672 4.873312 45 H 4.093366 8.330031 10.069066 5.636244 7.081181 46 H 2.450926 5.715924 7.904533 5.654333 4.731315 47 H 5.836604 9.728568 11.639779 3.490212 8.859634 48 H 4.845201 7.630549 9.849017 3.491303 7.141882 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520304 2.520739 0.000000 14 C 1.529699 3.905155 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832775 4.486056 17 C 3.558512 3.637073 1.395867 3.608774 4.889140 18 C 3.664892 4.397958 5.859588 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856013 5.828052 20 C 4.738369 4.793911 2.440157 4.673252 6.150191 21 C 4.802544 2.524009 3.400693 5.990955 5.398402 22 C 3.912930 4.500119 6.152883 4.781126 2.437304 23 C 5.073411 5.064085 2.795353 5.185065 6.520750 24 C 4.923812 5.519445 6.980305 5.317876 3.577710 25 C 5.569956 3.465219 4.005453 6.469272 6.135485 26 C 6.153493 6.673650 8.286418 6.582372 4.722052 27 C 5.198819 5.751173 6.967348 5.365592 4.114586 28 C 7.343378 7.798835 9.380077 7.654918 5.969983 29 C 6.560345 7.022655 8.232442 6.632169 5.500135 30 C 7.521017 7.953776 9.359363 7.679397 6.297927 31 C 8.894236 9.275992 10.652974 8.982636 7.708257 32 H 1.094894 2.808143 2.636656 2.155387 2.114279 33 H 2.845306 1.092505 3.455433 4.186010 2.616687 34 H 2.744480 1.088819 2.862363 4.219221 3.071779 35 H 2.163354 4.184994 3.524505 1.090966 2.738395 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417453 2.704238 3.783989 3.728863 39 H 3.741980 3.882904 2.130751 3.608294 4.905208 40 H 5.162994 5.049816 3.426932 5.642430 6.478656 41 H 5.621023 5.706917 3.426500 5.376485 7.005239 42 H 4.967181 2.862593 3.709300 6.237198 5.564193 43 H 4.949803 5.360714 7.151608 5.830790 3.498331 44 H 6.419587 4.447958 4.797642 7.182971 6.978832 45 H 6.339523 6.863124 8.568953 6.882256 4.849293 46 H 4.544130 5.134390 6.106366 4.615747 3.706872 47 H 8.285143 8.712026 10.372749 8.626868 6.868390 48 H 7.025427 7.448887 8.471531 6.967907 6.134161 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618281 6.750647 0.000000 19 C 1.385772 2.786039 7.981420 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434318 4.093347 6.834412 4.143009 4.712876 22 C 6.645991 7.241992 1.373327 8.008485 8.522097 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878092 7.708327 1.467772 9.229846 9.084228 25 C 4.597846 4.084575 7.276683 5.193720 4.732272 26 C 9.104215 9.075404 2.508306 10.471106 10.448212 27 C 8.049174 7.458131 2.478190 9.346891 8.833308 28 C 10.289911 10.055455 3.777537 11.646713 11.438475 29 C 9.365109 8.616582 3.758183 10.642646 9.977547 30 C 10.410224 9.853862 4.267213 11.728138 11.228866 31 C 11.749645 11.062636 5.695909 13.050698 12.424808 32 H 2.755070 3.852738 4.315585 3.987787 4.825612 33 H 4.123169 4.469144 3.606030 5.447040 5.719303 34 H 2.910277 4.163720 4.704225 4.191134 5.159050 35 H 4.555772 3.809463 4.073708 5.577774 4.969620 36 H 3.369487 2.982259 5.339671 4.155678 3.834382 37 H 4.557635 4.613490 4.324921 5.525968 5.569882 38 H 3.982490 2.869290 4.856450 5.030298 4.181514 39 H 3.354752 1.084362 6.523153 3.870344 2.149567 40 H 2.154353 3.869837 8.649254 1.083845 3.414577 41 H 3.846281 2.167089 8.856649 3.404227 1.084597 42 H 3.341530 4.592679 7.102523 3.975458 5.091752 43 H 7.564460 8.277871 2.219426 8.918619 9.546616 44 H 5.478701 4.609684 7.993435 5.953681 5.143704 45 H 9.244147 9.483568 2.740951 10.616247 10.832791 46 H 7.269388 6.484532 2.665091 8.521102 7.848073 47 H 11.231834 11.093018 4.655646 12.598363 12.475336 48 H 9.691925 8.685570 4.627891 10.911057 10.009282 21 22 23 24 25 21 C 0.000000 22 C 6.849500 0.000000 23 C 4.711829 8.832856 0.000000 24 C 7.852155 2.536643 9.743749 0.000000 25 C 2.089294 7.648481 5.229333 7.995047 0.000000 26 C 8.949793 3.030958 11.057628 1.403472 9.165847 27 C 7.971305 3.767819 9.667398 1.403505 7.758852 28 C 9.994974 4.412489 12.146400 2.425018 9.998911 29 C 9.125911 4.951052 10.889769 2.425726 8.721654 30 C 10.077284 5.213104 12.073611 2.799684 9.799648 31 C 11.311708 6.618125 13.332955 4.228406 10.884283 32 H 4.796552 4.234262 4.853914 5.688910 5.923796 33 H 3.248407 3.773314 6.102193 4.621265 3.889508 34 H 2.646331 4.489594 5.142841 5.970704 4.132386 35 H 6.303333 4.869992 5.723101 4.862318 6.451329 36 H 5.961974 5.803351 4.325369 6.374613 6.414457 37 H 6.875578 4.698623 5.949624 5.372066 7.496534 38 H 3.672592 5.579586 5.078007 5.532291 3.131669 39 H 4.559227 7.205427 3.375397 7.308485 4.110697 40 H 4.631331 8.527532 2.163943 9.962744 5.926257 41 H 5.524781 9.388725 2.146486 9.745494 5.210349 42 H 1.080774 6.916230 4.802494 8.238576 3.149204 43 H 7.579734 1.081174 9.805461 2.945983 8.442065 44 H 3.134549 8.478623 5.777626 8.575075 1.081183 45 H 9.131489 2.740019 11.321417 2.164347 9.572170 46 H 7.311499 4.027713 8.745531 2.147847 6.989590 47 H 10.879115 5.078148 13.147022 3.409882 10.942497 48 H 9.426365 5.892521 11.024525 3.410878 8.792551 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810792 6.133188 8.076617 7.511543 8.385877 33 H 5.724396 4.895906 6.816128 6.134461 6.995043 34 H 7.015038 6.414430 8.233588 7.726722 8.550223 35 H 6.185109 4.659457 7.122885 5.839935 6.977658 36 H 7.660136 6.339150 8.714170 7.572947 8.678987 37 H 6.511158 5.576221 7.607975 6.820550 7.745783 38 H 6.871694 5.155570 7.717117 6.230553 7.441066 39 H 8.702790 6.878860 9.573669 7.943396 9.239126 40 H 11.147485 10.186863 12.372484 11.510632 12.542059 41 H 11.132485 9.362709 12.047109 10.425157 11.728358 42 H 9.271485 8.518586 10.398822 9.731320 10.610516 43 H 2.928856 4.310665 4.260673 5.311934 5.293269 44 H 9.748510 8.188459 10.473227 9.032570 10.147855 45 H 1.085346 3.406744 2.133779 3.877944 3.390502 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878053 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784710 0.000000 33 H 8.309316 3.303984 0.000000 34 H 9.912791 2.579374 1.778662 0.000000 35 H 8.217130 3.061716 4.284144 4.725224 0.000000 36 H 9.953936 2.502141 4.741703 4.522138 1.775778 37 H 9.051976 2.484732 4.904950 4.855755 1.774354 38 H 8.605582 4.033141 2.563486 3.473499 3.483803 39 H 10.378836 4.304974 4.507524 4.623123 3.487070 40 H 13.891588 4.520959 6.126240 4.664255 6.458984 41 H 12.858590 5.803238 6.570950 6.162875 5.525975 42 H 11.892895 4.724587 3.642833 2.544934 6.709839 43 H 6.627472 5.173073 4.589452 5.255197 5.932662 44 H 11.137994 6.857032 4.779221 5.183976 7.047199 45 H 4.583341 6.843540 5.939874 7.040170 6.644397 46 H 4.598432 5.560635 4.394997 5.900887 3.816798 47 H 2.673128 8.957981 7.712823 9.080678 8.138785 48 H 2.673347 8.040066 6.619250 8.252035 6.065580 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980338 4.820127 0.000000 39 H 3.124389 4.665271 2.398596 0.000000 40 H 4.970004 6.186923 6.007066 4.954111 0.000000 41 H 4.499875 6.269566 4.735218 2.501857 4.302801 42 H 6.195906 7.014795 4.497613 5.228000 4.226828 43 H 6.849547 5.675897 6.556658 8.260317 9.372226 44 H 7.090364 8.242533 3.650659 4.468131 6.717318 45 H 7.969044 6.712026 7.408472 9.222401 11.205151 46 H 5.512199 4.977075 4.232267 5.850538 9.411785 47 H 9.699162 8.516360 8.753563 10.636398 13.287843 48 H 7.820507 7.240780 6.313549 7.907062 11.835598 41 42 43 44 45 41 H 0.000000 42 H 5.993202 0.000000 43 H 10.431616 7.580627 0.000000 44 H 5.416056 4.166238 9.274751 0.000000 45 H 11.589204 9.332493 2.283441 10.237176 0.000000 46 H 8.332979 7.921602 4.776205 7.390744 4.298440 47 H 13.104492 11.238357 4.718209 11.425935 2.460107 48 H 10.350581 10.121177 6.331629 8.982851 4.963234 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865681 0.0628658 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6252161764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709371245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3145 2868. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001124 -0.000001636 -0.000001279 2 9 0.000000751 -0.000001037 0.000000933 3 9 -0.000000543 0.000000922 0.000002343 4 8 -0.000000452 0.000000688 0.000000614 5 7 0.000000225 -0.000000442 0.000002089 6 7 0.000000045 -0.000000155 -0.000001326 7 7 0.000000043 0.000000316 0.000002394 8 7 0.000000310 -0.000000456 0.000003873 9 7 -0.000000709 0.000000942 -0.000002923 10 6 -0.000000068 0.000000052 0.000000434 11 6 0.000000048 -0.000000089 -0.000000568 12 6 0.000000469 -0.000000727 0.000001076 13 6 -0.000000209 0.000000313 0.000000967 14 6 -0.000000338 0.000000528 -0.000001214 15 6 0.000000417 -0.000000549 -0.000000970 16 6 0.000000172 -0.000000227 0.000001020 17 6 -0.000000664 0.000001058 0.000001386 18 6 0.000000374 -0.000000785 -0.000001699 19 6 0.000000143 -0.000000084 0.000001680 20 6 -0.000000805 0.000001308 0.000001730 21 6 0.000000450 -0.000000722 0.000002772 22 6 0.000000937 -0.000001395 -0.000001572 23 6 -0.000000599 0.000000680 0.000001847 24 6 0.000000281 -0.000000311 -0.000001869 25 6 -0.000000155 0.000000116 0.000003147 26 6 0.000000524 -0.000000767 -0.000002403 27 6 -0.000000327 0.000000441 -0.000001733 28 6 0.000000265 -0.000000416 -0.000002692 29 6 -0.000000511 0.000000765 -0.000001940 30 6 -0.000000241 0.000000359 -0.000002486 31 6 -0.000000527 0.000000663 -0.000002669 32 1 0.000000451 -0.000000639 -0.000000539 33 1 0.000000521 -0.000000737 0.000000795 34 1 0.000000835 -0.000001170 0.000000955 35 1 -0.000000700 0.000000940 -0.000001169 36 1 -0.000000528 0.000000795 -0.000000812 37 1 -0.000000250 0.000000326 -0.000001876 38 1 -0.000000532 0.000000757 0.000001128 39 1 -0.000001036 0.000001507 0.000001160 40 1 0.000000355 -0.000000524 0.000001703 41 1 -0.000001282 0.000001896 0.000001956 42 1 0.000000989 -0.000001283 0.000002668 43 1 0.000001297 -0.000001958 -0.000001929 44 1 -0.000000424 0.000000727 0.000003752 45 1 0.000000922 -0.000001342 -0.000002689 46 1 -0.000000574 0.000000763 -0.000001249 47 1 0.000000503 -0.000000782 -0.000003110 48 1 -0.000000979 0.000001369 -0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003873 RMS 0.000001289 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 0.000000049 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 2.91D-11 DEPred=-2.46D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00249 0.00364 0.00372 0.00613 Eigenvalues --- 0.00742 0.01022 0.01301 0.01430 0.01516 Eigenvalues --- 0.01814 0.01889 0.01905 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02158 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02204 0.02222 Eigenvalues --- 0.02243 0.02245 0.02254 0.02267 0.02304 Eigenvalues --- 0.02439 0.02486 0.02514 0.02781 0.04049 Eigenvalues --- 0.04859 0.05136 0.05208 0.05613 0.05633 Eigenvalues --- 0.05684 0.05754 0.06078 0.06689 0.06738 Eigenvalues --- 0.07846 0.08107 0.08494 0.09171 0.12696 Eigenvalues --- 0.14455 0.15376 0.15750 0.15943 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16039 0.16102 0.16185 0.16431 0.17070 Eigenvalues --- 0.17421 0.19491 0.20552 0.21823 0.22183 Eigenvalues --- 0.22628 0.22779 0.23278 0.23924 0.23997 Eigenvalues --- 0.24530 0.24638 0.24886 0.24974 0.25000 Eigenvalues --- 0.25267 0.25415 0.25875 0.26507 0.27646 Eigenvalues --- 0.27903 0.28779 0.29772 0.31343 0.32133 Eigenvalues --- 0.32679 0.33743 0.34203 0.34436 0.34452 Eigenvalues --- 0.34508 0.34618 0.34900 0.35137 0.35344 Eigenvalues --- 0.35359 0.35385 0.35449 0.35518 0.35523 Eigenvalues --- 0.35587 0.35891 0.35929 0.36022 0.36402 Eigenvalues --- 0.36843 0.41048 0.41603 0.42321 0.42763 Eigenvalues --- 0.42869 0.44601 0.44785 0.45259 0.46123 Eigenvalues --- 0.46535 0.46668 0.47221 0.47459 0.47599 Eigenvalues --- 0.49057 0.49216 0.49563 0.49876 0.52161 Eigenvalues --- 0.52619 0.53815 0.55126 0.56343 0.60597 Eigenvalues --- 0.64844 0.66431 1.26080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.79359164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45304 0.54696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30614 -0.00000 0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 -0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 -0.00000 0.00000 2.55852 R4 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 0.00000 -0.00000 0.00000 -0.00000 1.84550 R7 2.55257 0.00000 -0.00000 0.00000 -0.00000 2.55257 R8 2.72988 0.00000 -0.00000 0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 -0.00000 0.00000 2.59969 R12 2.50122 0.00000 -0.00000 0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 -0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 0.00000 2.19858 R16 2.94155 -0.00000 -0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 -0.00000 0.00000 -0.00000 0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 0.00000 -0.00000 2.89462 R19 2.89071 0.00000 0.00000 -0.00000 0.00000 2.89071 R20 2.83968 -0.00000 -0.00000 0.00000 0.00000 2.83968 R21 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 R22 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R23 2.05757 -0.00000 -0.00000 0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 -0.00000 0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R28 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R29 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R30 2.63039 0.00000 -0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 -0.00000 0.00000 -3.14006 D119 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.730082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638981 2.626429 2 9 0 -3.561653 -1.007051 1.755023 3 9 0 -6.954963 -0.903887 -1.475116 4 8 0 -0.769902 0.271075 -1.207609 5 7 0 -2.133227 1.985800 0.761363 6 7 0 1.554915 -1.070614 0.258096 7 7 0 -1.851451 2.695581 -0.352804 8 7 0 -3.721123 3.485805 0.630750 9 7 0 8.609282 0.937849 -1.742066 10 6 0 -1.496751 -0.217844 -0.104316 11 6 0 -0.874030 -1.585064 0.303028 12 6 0 -1.376483 0.793107 1.064124 13 6 0 -2.971581 -0.418589 -0.466098 14 6 0 -0.802564 -2.538084 -0.891387 15 6 0 0.487892 -1.409693 0.913361 16 6 0 -3.934057 -0.797489 0.470315 17 6 0 -3.418293 -0.213259 -1.772517 18 6 0 2.654013 -0.966712 1.078906 19 6 0 -5.274722 -0.967030 0.163333 20 6 0 -4.753367 -0.372529 -2.132676 21 6 0 -3.254795 2.458960 1.323930 22 6 0 2.409502 -1.237987 2.402784 23 6 0 -5.661454 -0.746983 -1.152202 24 6 0 3.940794 -0.572510 0.493112 25 6 0 -2.832372 3.583625 -0.385408 26 6 0 5.137847 -0.647773 1.221902 27 6 0 3.979212 -0.104952 -0.829665 28 6 0 6.340127 -0.258917 0.653024 29 6 0 5.176234 0.285076 -1.410144 30 6 0 6.364370 0.211199 -0.668918 31 6 0 7.601668 0.611540 -1.260584 32 1 0 -1.533388 -2.010646 1.066521 33 1 0 -0.325151 1.061990 1.190497 34 1 0 -1.757292 0.384005 1.998547 35 1 0 -0.132286 -2.136751 -1.652876 36 1 0 -1.793752 -2.675050 -1.331705 37 1 0 -0.426231 -3.513785 -0.573196 38 1 0 -0.982267 1.221377 -1.282206 39 1 0 -2.686458 0.073379 -2.519576 40 1 0 -5.988974 -1.257792 0.924924 41 1 0 -5.090589 -0.211194 -3.150813 42 1 0 -3.680024 2.036089 2.223060 43 1 0 3.092597 -1.213877 3.240481 44 1 0 -2.898021 4.326877 -1.167855 45 1 0 5.136315 -1.024424 2.239796 46 1 0 3.053001 -0.050296 -1.391660 47 1 0 7.262518 -0.321407 1.221391 48 1 0 5.199174 0.648655 -2.432521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453067 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548273 4.266692 6.301356 0.000000 5 N 4.998454 3.461924 6.049898 2.945469 0.000000 6 N 2.562217 5.331426 8.686188 3.058299 4.816361 7 N 5.872016 4.590992 6.345202 2.789027 1.350760 8 N 7.093720 4.634131 5.844809 4.735374 2.188262 9 N 9.345862 12.811867 15.675108 9.418032 11.080021 10 C 3.816624 2.888565 5.669376 1.408760 2.451641 11 C 2.840608 3.108972 6.372091 2.395437 3.814016 12 C 3.594115 2.914254 6.359793 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423400 2.826762 14 C 3.952595 4.118266 6.392445 2.827089 4.996775 15 C 1.749533 4.155638 7.833056 2.984215 4.292172 16 C 5.233074 1.353911 3.594705 3.737530 3.327821 17 C 6.231867 3.618591 3.615723 2.750942 3.592743 18 C 2.537025 6.252460 9.942806 4.299239 5.633456 19 C 6.551981 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882435 3.506171 5.730152 4.167761 1.340999 22 C 1.712832 6.010625 10.141151 5.041905 5.807189 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620233 11.077060 5.078852 6.596259 25 C 7.017641 5.117382 6.190395 3.987830 2.087327 26 C 4.703867 8.723221 12.392560 6.453549 7.747020 27 C 4.966417 8.022408 10.982308 4.778945 6.653158 28 C 6.078150 9.990963 13.479777 7.368538 8.766311 29 C 6.285278 9.382885 12.189495 5.949600 7.812561 30 C 6.760078 10.290070 13.390221 7.154831 8.797958 31 C 8.184799 11.676191 14.636873 8.378657 10.037182 32 H 2.797878 2.365396 6.089197 3.310714 4.052716 33 H 3.245505 3.882598 7.411112 2.564032 2.075264 34 H 3.289411 2.291300 6.382851 3.356654 2.058567 35 H 4.399460 4.964933 6.935451 2.530305 5.179550 36 H 4.822719 3.928814 5.458543 3.121429 5.120517 37 H 3.893340 4.640602 7.088680 3.853018 5.911033 38 H 5.147069 4.565510 6.342481 0.976595 2.466824 39 H 6.425509 4.495052 4.501787 2.330993 3.837704 40 H 6.969963 2.577562 2.611241 5.841562 5.041272 41 H 8.344876 5.199833 2.600707 4.762033 5.373815 42 H 5.777278 3.081196 5.748495 4.832553 2.128772 43 H 2.449855 6.821173 11.103442 6.075318 6.610083 44 H 7.960180 6.118366 6.626770 4.580393 3.128487 45 H 4.436770 8.711484 12.649668 6.960338 8.005838 46 H 4.891805 7.387194 10.044647 3.840799 5.973119 47 H 6.782422 10.858985 14.482652 8.412541 9.685807 48 H 7.109024 9.850328 12.290243 6.105149 8.108819 6 7 8 9 10 6 N 0.000000 7 N 5.114759 0.000000 8 N 6.981147 2.255550 0.000000 9 N 7.602543 10.697973 12.812542 0.000000 10 C 3.189236 2.945437 4.382370 10.302901 0.000000 11 C 2.483235 4.439526 5.824694 10.024007 1.556600 12 C 3.565983 2.419232 3.596633 10.373580 1.549755 13 C 4.630201 3.311432 4.124219 11.729638 1.531766 14 C 3.005409 5.364838 6.864556 10.069192 2.546545 15 C 1.297261 4.891725 6.462320 8.861107 2.528830 16 C 5.499859 4.149254 4.291583 12.854625 2.570340 17 C 5.439784 3.596099 4.421592 12.082572 2.544649 18 C 1.375696 5.980083 7.788974 6.859335 4.380601 19 C 6.831080 5.039831 4.739186 14.143008 3.860826 20 C 6.782148 4.582833 4.856830 13.432426 3.839755 21 C 6.060298 2.199273 1.323771 12.347893 3.506549 22 C 2.314740 6.420432 7.939702 7.768611 4.752374 23 C 7.360004 5.196768 4.986010 14.381951 4.326985 24 C 2.448623 6.704185 8.671438 5.391845 5.481752 25 C 6.428400 1.323590 1.353523 11.821680 4.039067 26 C 3.734316 7.906200 9.793736 4.832201 6.779497 27 C 2.827179 6.485909 8.620992 4.832956 5.524947 28 C 4.869607 8.765997 10.735557 3.509668 7.873494 29 C 4.211278 7.504456 9.673307 3.510286 6.818126 30 C 5.062929 8.589051 10.683134 2.592161 7.893040 31 C 6.457495 9.722590 11.834024 1.163439 9.209020 32 H 3.327886 4.925873 5.931868 10.929572 2.141575 33 H 2.991993 2.716614 4.209611 9.404224 2.164986 34 H 4.014450 3.298652 3.917737 11.034709 2.202757 35 H 2.763170 5.291234 7.050379 9.266938 2.818157 36 H 4.039214 5.459419 6.747008 11.020189 2.762708 37 H 3.253470 6.374641 7.829435 10.140207 3.497011 38 H 3.750073 1.947447 4.035885 9.606751 1.929630 39 H 5.197444 3.502582 4.758124 11.355420 2.708079 40 H 7.575616 5.863518 5.266061 15.001426 4.724500 41 H 7.518110 5.173994 5.462917 13.819961 4.711354 42 H 6.396661 3.227024 2.153791 12.959761 3.906862 43 H 3.358514 7.255286 8.678968 7.738832 5.765577 44 H 7.141070 2.102556 2.149391 12.009715 4.873310 45 H 4.093372 8.329999 10.069032 5.636244 7.081172 46 H 2.450919 5.716005 7.904613 5.654333 4.731339 47 H 5.836607 9.728553 11.639763 3.490212 8.859629 48 H 4.845196 7.630626 9.849099 3.491303 7.141902 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520739 0.000000 14 C 1.529699 3.905156 3.062313 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832773 4.486058 17 C 3.558513 3.637072 1.395867 3.608773 4.889139 18 C 3.664892 4.397963 5.859589 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856010 5.828054 20 C 4.738370 4.793911 2.440157 4.673250 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398403 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064085 2.795353 5.185063 6.520751 24 C 4.923812 5.519456 6.980308 5.317872 3.577711 25 C 5.569955 3.465219 4.005448 6.469270 6.135486 26 C 6.153496 6.673644 8.286415 6.582381 4.722054 27 C 5.198816 5.751210 6.967357 5.365568 4.114584 28 C 7.343380 7.798835 9.380076 7.654923 5.969985 29 C 6.560341 7.022692 8.232451 6.632146 5.500133 30 C 7.521016 7.953795 9.359367 7.679387 6.297927 31 C 8.894235 9.276013 10.652979 8.982625 7.708257 32 H 1.094894 2.808141 2.636657 2.155388 2.114279 33 H 2.845307 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862364 4.219221 3.071780 35 H 2.163354 4.184996 3.524503 1.090966 2.738395 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417454 2.704236 3.783990 3.728862 39 H 3.741980 3.882905 2.130751 3.608295 4.905207 40 H 5.162995 5.049816 3.426932 5.642427 6.478658 41 H 5.621023 5.706916 3.426500 5.376484 7.005238 42 H 4.967180 2.862592 3.709300 6.237195 5.564194 43 H 4.949803 5.360709 7.151606 5.830792 3.498331 44 H 6.419586 4.447958 4.797637 7.182970 6.978832 45 H 6.339530 6.863101 8.568948 6.882278 4.849298 46 H 4.544123 5.134446 6.106381 4.615706 3.706867 47 H 8.285146 8.712016 10.372745 8.626879 6.868392 48 H 7.025421 7.448937 8.471544 6.967873 6.134158 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618284 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434314 4.093345 6.834419 4.143006 4.712873 22 C 6.645992 7.241989 1.373327 8.008486 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878096 7.708327 1.467772 9.229849 9.084227 25 C 4.597839 4.084569 7.276689 5.193713 4.732264 26 C 9.104215 9.075400 2.508306 10.471106 10.448208 27 C 8.049184 7.458135 2.478191 9.346898 8.833310 28 C 10.289912 10.055451 3.777537 11.646713 11.438472 29 C 9.365119 8.616586 3.758184 10.642653 9.977548 30 C 10.410230 9.853862 4.267214 11.728142 11.228864 31 C 11.749651 11.062636 5.695909 13.050702 12.424806 32 H 2.755072 3.852740 4.315585 3.987789 4.825614 33 H 4.123169 4.469144 3.606037 5.447040 5.719303 34 H 2.910279 4.163721 4.704231 4.191135 5.159051 35 H 4.555768 3.809460 4.073706 5.577769 4.969616 36 H 3.369483 2.982259 5.339670 4.155673 3.834381 37 H 4.557633 4.613489 4.324918 5.525966 5.569881 38 H 3.982488 2.869288 4.856451 5.030296 4.181511 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649258 1.083845 3.414577 41 H 3.846281 2.167089 8.856646 3.404227 1.084597 42 H 3.341528 4.592679 7.102530 3.975456 5.091752 43 H 7.564461 8.277867 2.219426 8.918621 9.546614 44 H 5.478694 4.609678 7.993441 5.953673 5.143695 45 H 9.244144 9.483563 2.740952 10.616246 10.832787 46 H 7.269403 6.484540 2.665090 8.521113 7.848077 47 H 11.231832 11.093012 4.655647 12.598361 12.475331 48 H 9.691939 8.685577 4.627891 10.911067 10.009285 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711826 8.832856 0.000000 24 C 7.852170 2.536644 9.743750 0.000000 25 C 2.089294 7.648477 5.229325 7.995063 0.000000 26 C 8.949785 3.030957 11.057626 1.403473 9.165837 27 C 7.971353 3.767822 9.667402 1.403505 7.758907 28 C 9.994974 4.412488 12.146398 2.425018 9.998910 29 C 9.125962 4.951055 10.889773 2.425727 8.721713 30 C 10.077312 5.213106 12.073612 2.799685 9.799679 31 C 11.311740 6.618127 13.332956 4.228407 10.884319 32 H 4.796549 4.234263 4.853916 5.688910 5.923793 33 H 3.248407 3.773309 6.102192 4.621279 3.889509 34 H 2.646330 4.489592 5.142843 5.970715 4.132385 35 H 6.303333 4.869994 5.723096 4.862313 6.451329 36 H 5.961971 5.803352 4.325365 6.374609 6.414454 37 H 6.875576 4.698626 5.949622 5.372058 7.496533 38 H 3.672594 5.579580 5.078005 5.532297 3.131669 39 H 4.559227 7.205422 3.375397 7.308483 4.110693 40 H 4.631326 8.527536 2.163943 9.962749 5.926249 41 H 5.524780 9.388722 2.146486 9.745491 5.210342 42 H 1.080774 6.916227 4.802493 8.238590 3.149204 43 H 7.579729 1.081174 9.805461 2.945985 8.442059 44 H 3.134549 8.478618 5.777617 8.575091 1.081183 45 H 9.131457 2.740015 11.321415 2.164348 9.572136 46 H 7.311572 4.027717 8.745538 2.147847 6.989674 47 H 10.879101 5.078147 13.147019 3.409883 10.942481 48 H 9.426438 5.892526 11.024530 3.410878 8.792637 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810795 6.133184 8.076619 7.511540 8.385876 33 H 5.724388 4.895952 6.816128 6.134506 6.995067 34 H 7.015033 6.414464 8.233589 7.726755 8.550242 35 H 6.185119 4.659431 7.122890 5.839910 6.977648 36 H 7.660144 6.339129 8.714174 7.572925 8.678979 37 H 6.511171 5.576185 7.607981 6.820515 7.745768 38 H 6.871686 5.155600 7.717113 6.230582 7.441079 39 H 8.702784 6.878862 9.573664 7.943398 9.239124 40 H 11.147487 10.186872 12.372486 11.510641 12.542064 41 H 11.132481 9.362707 12.047104 10.425155 11.728354 42 H 9.271477 8.518631 10.398822 9.731368 10.610542 43 H 2.928853 4.310672 4.260673 5.311941 5.293273 44 H 9.748500 8.188516 10.473227 9.032632 10.147888 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149636 3.399397 47 H 2.149592 3.877343 1.085243 3.412533 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309341 3.303983 0.000000 34 H 9.912812 2.579372 1.778662 0.000000 35 H 8.217118 3.061716 4.284147 4.725225 0.000000 36 H 9.953926 2.502140 4.741704 4.522137 1.775778 37 H 9.051959 2.484732 4.904951 4.855754 1.774354 38 H 8.605597 4.033141 2.563487 3.473499 3.483804 39 H 10.378834 4.304976 4.507523 4.623124 3.487067 40 H 13.891594 4.520961 6.126240 4.664257 6.458980 41 H 12.858586 5.803241 6.570949 6.162876 5.525971 42 H 11.892926 4.724584 3.642833 2.544933 6.709838 43 H 6.627477 5.173073 4.589446 5.255193 5.932665 44 H 11.138033 6.857029 4.779223 5.183976 7.047200 45 H 4.583340 6.843547 5.939845 7.040149 6.644420 46 H 4.598432 5.560628 4.395068 5.900936 3.816750 47 H 2.673128 8.957984 7.712812 9.080670 8.138797 48 H 2.673348 8.040060 6.619310 8.252080 6.065542 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124391 4.665272 2.398594 0.000000 40 H 4.969998 6.186920 6.007064 4.954111 0.000000 41 H 4.499875 6.269565 4.735215 2.501857 4.302801 42 H 6.195902 7.014792 4.497615 5.228001 4.226826 43 H 6.849549 5.675901 6.556651 8.260312 9.372229 44 H 7.090362 8.242532 3.650660 4.468126 6.717309 45 H 7.969066 6.712060 7.408452 9.222394 11.205151 46 H 5.512163 4.977016 4.232318 5.850545 9.411797 47 H 9.699173 8.516377 8.753551 10.636391 13.287843 48 H 7.820474 7.240730 6.313592 7.907067 11.835609 41 42 43 44 45 41 H 0.000000 42 H 5.993203 0.000000 43 H 10.431613 7.580622 0.000000 44 H 5.416047 4.166239 9.274745 0.000000 45 H 11.589200 9.332462 2.283428 10.237141 0.000000 46 H 8.332980 7.921668 4.776214 7.390832 4.298440 47 H 13.104487 11.238343 4.718206 11.425918 2.460106 48 H 10.350580 10.121243 6.331638 8.982943 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6250686282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5707895658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3392 3123. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001049 -0.000001571 -0.000001270 2 9 0.000000710 -0.000001024 0.000000840 3 9 -0.000000610 0.000000912 0.000002318 4 8 -0.000000490 0.000000710 0.000000473 5 7 0.000000425 -0.000000482 0.000001999 6 7 0.000000150 -0.000000166 -0.000001217 7 7 -0.000000167 0.000000191 0.000002429 8 7 0.000000276 -0.000000273 0.000003503 9 7 -0.000000669 0.000000969 -0.000002932 10 6 -0.000000022 0.000000068 0.000000538 11 6 0.000000145 -0.000000183 -0.000000541 12 6 0.000000432 -0.000000602 0.000001053 13 6 -0.000000169 0.000000283 0.000000991 14 6 -0.000000370 0.000000512 -0.000001153 15 6 0.000000318 -0.000000593 -0.000000997 16 6 0.000000201 -0.000000281 0.000001246 17 6 -0.000000739 0.000001071 0.000001252 18 6 0.000000484 -0.000000670 -0.000001604 19 6 0.000000060 -0.000000069 0.000001582 20 6 -0.000000884 0.000001280 0.000001746 21 6 0.000000599 -0.000000806 0.000002823 22 6 0.000000999 -0.000001452 -0.000001750 23 6 -0.000000427 0.000000718 0.000001876 24 6 0.000000153 -0.000000338 -0.000001933 25 6 -0.000000130 0.000000219 0.000003366 26 6 0.000000492 -0.000000782 -0.000002463 27 6 -0.000000324 0.000000448 -0.000001630 28 6 0.000000285 -0.000000463 -0.000002678 29 6 -0.000000611 0.000000785 -0.000001916 30 6 -0.000000266 0.000000334 -0.000002431 31 6 -0.000000488 0.000000681 -0.000002712 32 1 0.000000429 -0.000000635 -0.000000545 33 1 0.000000497 -0.000000726 0.000000789 34 1 0.000000822 -0.000001202 0.000000973 35 1 -0.000000674 0.000000971 -0.000001195 36 1 -0.000000557 0.000000789 -0.000000833 37 1 -0.000000248 0.000000329 -0.000001887 38 1 -0.000000497 0.000000756 0.000001156 39 1 -0.000001001 0.000001503 0.000001165 40 1 0.000000381 -0.000000521 0.000001724 41 1 -0.000001269 0.000001892 0.000001981 42 1 0.000000904 -0.000001321 0.000002778 43 1 0.000001322 -0.000001959 -0.000001955 44 1 -0.000000435 0.000000688 0.000003789 45 1 0.000000919 -0.000001390 -0.000002672 46 1 -0.000000543 0.000000798 -0.000001244 47 1 0.000000508 -0.000000798 -0.000003125 48 1 -0.000000972 0.000001403 -0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000017 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -5.23D-11 DEPred=-2.73D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00269 0.00356 0.00374 0.00606 Eigenvalues --- 0.00746 0.01019 0.01240 0.01423 0.01516 Eigenvalues --- 0.01816 0.01889 0.01904 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02164 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02243 0.02245 0.02255 0.02267 0.02292 Eigenvalues --- 0.02436 0.02482 0.02511 0.02781 0.04048 Eigenvalues --- 0.04859 0.05135 0.05192 0.05595 0.05634 Eigenvalues --- 0.05685 0.05752 0.06057 0.06676 0.06744 Eigenvalues --- 0.07838 0.08091 0.08463 0.09169 0.12704 Eigenvalues --- 0.14332 0.15307 0.15756 0.15942 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16042 0.16104 0.16190 0.16425 0.17083 Eigenvalues --- 0.17379 0.19561 0.20537 0.21697 0.22178 Eigenvalues --- 0.22601 0.22768 0.23261 0.23918 0.23984 Eigenvalues --- 0.24519 0.24637 0.24881 0.24977 0.25002 Eigenvalues --- 0.25272 0.25411 0.25862 0.26499 0.27634 Eigenvalues --- 0.27898 0.28748 0.29768 0.31313 0.32063 Eigenvalues --- 0.32662 0.33648 0.34194 0.34433 0.34453 Eigenvalues --- 0.34499 0.34620 0.34903 0.35154 0.35344 Eigenvalues --- 0.35363 0.35386 0.35452 0.35519 0.35525 Eigenvalues --- 0.35590 0.35891 0.35932 0.36017 0.36398 Eigenvalues --- 0.36840 0.41018 0.41615 0.42319 0.42775 Eigenvalues --- 0.42967 0.44586 0.44741 0.45192 0.45974 Eigenvalues --- 0.46468 0.46543 0.47149 0.47449 0.47612 Eigenvalues --- 0.48852 0.49168 0.49503 0.49856 0.52160 Eigenvalues --- 0.52640 0.53787 0.55136 0.56385 0.60523 Eigenvalues --- 0.64756 0.66348 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.12069638D-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= 1.55700460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00000 0.00000 -0.00000 -0.00000 3.30614 R2 3.23678 0.00000 0.00000 0.00000 0.00000 3.23678 R3 2.55852 -0.00000 0.00000 -0.00000 -0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R6 1.84550 0.00000 0.00000 0.00000 0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 -0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 0.00000 0.00000 0.00000 0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 -0.00000 2.59969 R12 2.50122 -0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R14 2.55779 -0.00000 0.00000 -0.00000 -0.00000 2.55779 R15 2.19858 0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 -0.00000 0.00000 -0.00000 -0.00000 2.92861 R18 2.89462 0.00000 0.00000 0.00000 0.00000 2.89462 R19 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 -0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R32 2.59521 -0.00000 0.00000 -0.00000 -0.00000 2.59521 R33 2.77369 -0.00000 0.00000 -0.00000 -0.00000 2.77369 R34 2.62435 0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 -0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R45 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A8 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 -0.00000 0.00000 0.00000 0.00000 1.87902 A10 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A24 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90685 -0.00000 0.00000 0.00000 0.00000 1.90685 A27 2.14272 -0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 0.00000 0.00000 -0.00000 -0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 -0.00000 0.00000 0.00000 0.00000 1.92857 A32 1.92292 -0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 -0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A40 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15545 -0.00000 0.00000 -0.00000 -0.00000 2.15545 A42 2.13209 -0.00000 0.00000 -0.00000 -0.00000 2.13209 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A45 2.00204 -0.00000 0.00000 0.00000 0.00000 2.00204 A46 2.07439 -0.00000 0.00000 0.00000 0.00000 2.07439 A47 2.20666 0.00000 0.00000 -0.00000 -0.00000 2.20666 A48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 A49 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A50 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A51 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A52 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A53 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A56 2.21497 -0.00000 0.00000 -0.00000 -0.00000 2.21497 A57 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92159 A58 2.10917 -0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.25236 -0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A63 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 A65 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 0.00000 0.00000 0.00000 0.00000 2.00385 A67 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A70 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A79 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A80 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A82 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A83 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A84 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D1 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D2 -3.12545 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D3 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D4 3.12594 0.00000 0.00000 -0.00000 -0.00000 3.12594 D5 -2.85153 -0.00000 0.00000 0.00000 0.00000 -2.85153 D6 -0.76711 0.00000 0.00000 0.00000 0.00000 -0.76711 D7 1.34337 0.00000 0.00000 0.00000 0.00000 1.34337 D8 3.00549 0.00000 0.00000 0.00000 0.00000 3.00549 D9 0.01354 0.00000 0.00000 0.00000 0.00000 0.01354 D10 -1.01276 0.00000 0.00000 -0.00000 -0.00000 -1.01276 D11 1.06649 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-0.00000 -0.00000 3.13923 D30 -0.93285 0.00000 0.00000 0.00000 0.00000 -0.93285 D31 1.22422 0.00000 0.00000 0.00000 0.00000 1.22422 D32 -3.00881 0.00000 0.00000 0.00000 0.00000 -3.00881 D33 -3.00331 -0.00000 0.00000 0.00000 0.00000 -3.00331 D34 -0.84624 -0.00000 0.00000 0.00000 0.00000 -0.84624 D35 1.20391 0.00000 0.00000 0.00000 0.00000 1.20391 D36 1.17254 0.00000 0.00000 0.00000 0.00000 1.17254 D37 -2.95358 -0.00000 0.00000 0.00000 0.00000 -2.95358 D38 -0.90342 0.00000 0.00000 0.00000 0.00000 -0.90342 D39 1.23814 -0.00000 0.00000 -0.00000 -0.00000 1.23814 D40 -0.84286 -0.00000 0.00000 -0.00000 -0.00000 -0.84287 D41 -2.95289 -0.00000 0.00000 -0.00000 -0.00000 -2.95289 D42 -2.98797 -0.00000 0.00000 -0.00000 -0.00000 -2.98797 D43 1.21421 -0.00000 0.00000 -0.00000 -0.00000 1.21421 D44 -0.89581 -0.00000 0.00000 -0.00000 -0.00000 -0.89581 D45 -0.88472 -0.00000 0.00000 -0.00000 -0.00000 -0.88472 D46 -2.96572 0.00000 0.00000 -0.00000 -0.00000 -2.96573 D47 1.20744 -0.00000 0.00000 -0.00000 -0.00000 1.20744 D48 -3.05444 0.00000 0.00000 -0.00000 -0.00000 -3.05444 D49 0.07666 0.00000 0.00000 -0.00000 -0.00000 0.07666 D50 1.15854 0.00000 0.00000 -0.00000 -0.00000 1.15854 D51 -1.99354 0.00000 0.00000 -0.00000 -0.00000 -1.99355 D52 -0.95289 -0.00000 0.00000 -0.00000 -0.00000 -0.95289 D53 2.17821 -0.00000 0.00000 -0.00000 -0.00000 2.17821 D54 1.11591 0.00000 0.00000 0.00000 0.00000 1.11591 D55 -0.98242 0.00000 0.00000 0.00000 0.00000 -0.98242 D56 -3.07516 0.00000 0.00000 0.00000 0.00000 -3.07516 D57 -1.05263 -0.00000 0.00000 0.00000 0.00000 -1.05263 D58 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D59 1.03948 -0.00000 0.00000 0.00000 0.00000 1.03948 D60 -3.12146 0.00000 0.00000 0.00000 0.00000 -3.12146 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02935 0.00000 0.00000 0.00000 0.00000 -1.02935 D63 1.88063 0.00000 0.00000 0.00001 0.00001 1.88064 D64 -1.24872 0.00000 0.00000 0.00001 0.00001 -1.24871 D65 -2.23697 0.00000 0.00000 0.00001 0.00001 -2.23696 D66 0.91687 0.00000 0.00000 0.00001 0.00001 0.91687 D67 -0.15367 0.00000 0.00000 0.00001 0.00001 -0.15366 D68 3.00017 0.00000 0.00000 0.00001 0.00001 3.00017 D69 -0.00648 0.00000 0.00000 -0.00000 -0.00000 -0.00648 D70 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D71 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.12922 -0.00000 0.00000 0.00000 0.00000 -3.12922 D74 0.01904 0.00000 0.00000 0.00000 0.00000 0.01904 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D76 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13617 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D83 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D84 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D85 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D86 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D87 3.13018 -0.00000 0.00000 -0.00000 -0.00000 3.13017 D88 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D89 -2.96548 0.00000 0.00000 0.00002 0.00002 -2.96546 D90 0.17830 0.00000 0.00000 0.00002 0.00002 0.17832 D91 0.19116 0.00000 0.00000 0.00003 0.00003 0.19119 D92 -2.94824 0.00000 0.00000 0.00003 0.00003 -2.94822 D93 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D96 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D97 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D101 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D102 0.02318 0.00000 0.00000 0.00000 0.00000 0.02319 D103 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13302 D106 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D107 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D108 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13872 D109 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12456 0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D115 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 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 0.000019 0.000004 NO Predicted change in Energy=-2.870066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638990 2.626430 2 9 0 -3.561650 -1.007044 1.755028 3 9 0 -6.954967 -0.903886 -1.475105 4 8 0 -0.769903 0.271063 -1.207615 5 7 0 -2.133219 1.985801 0.761350 6 7 0 1.554913 -1.070616 0.258097 7 7 0 -1.851441 2.695577 -0.352819 8 7 0 -3.721109 3.485812 0.630733 9 7 0 8.609275 0.937873 -1.742057 10 6 0 -1.496751 -0.217848 -0.104319 11 6 0 -0.874032 -1.585069 0.303030 12 6 0 -1.376479 0.793108 1.064117 13 6 0 -2.971581 -0.418593 -0.466096 14 6 0 -0.802568 -2.538093 -0.891380 15 6 0 0.487891 -1.409697 0.913363 16 6 0 -3.934056 -0.797486 0.470320 17 6 0 -3.418296 -0.213267 -1.772516 18 6 0 2.654011 -0.966716 1.078907 19 6 0 -5.274722 -0.967025 0.163342 20 6 0 -4.753371 -0.372536 -2.132672 21 6 0 -3.254785 2.458968 1.323917 22 6 0 2.409502 -1.237994 2.402785 23 6 0 -5.661457 -0.746983 -1.152194 24 6 0 3.940791 -0.572510 0.493114 25 6 0 -2.832359 3.583624 -0.385426 26 6 0 5.137848 -0.647803 1.221893 27 6 0 3.979203 -0.104917 -0.829651 28 6 0 6.340128 -0.258940 0.653017 29 6 0 5.176224 0.285116 -1.410129 30 6 0 6.364365 0.211211 -0.668913 31 6 0 7.601661 0.611559 -1.260577 32 1 0 -1.533390 -2.010646 1.066525 33 1 0 -0.325145 1.061988 1.190487 34 1 0 -1.757288 0.384010 1.998542 35 1 0 -0.132289 -2.136764 -1.652871 36 1 0 -1.793756 -2.675059 -1.331698 37 1 0 -0.426236 -3.513793 -0.573186 38 1 0 -0.982264 1.221366 -1.282215 39 1 0 -2.686461 0.073366 -2.519577 40 1 0 -5.988974 -1.257783 0.924935 41 1 0 -5.090594 -0.211204 -3.150809 42 1 0 -3.680015 2.036102 2.223048 43 1 0 3.092598 -1.213885 3.240481 44 1 0 -2.898005 4.326873 -1.167877 45 1 0 5.136321 -1.024482 2.239776 46 1 0 3.052989 -0.050240 -1.391638 47 1 0 7.262523 -0.321453 1.221376 48 1 0 5.199160 0.648722 -2.432496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548278 4.266693 6.301355 0.000000 5 N 4.998461 3.461926 6.049899 2.945468 0.000000 6 N 2.562217 5.331422 8.686187 3.058298 4.816354 7 N 5.872023 4.590994 6.345205 2.789026 1.350760 8 N 7.093727 4.634136 5.844813 4.735373 2.188262 9 N 9.345861 12.811859 15.675107 9.418027 11.079999 10 C 3.816628 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108971 6.372091 2.395437 3.814016 12 C 3.594122 2.914254 6.359793 2.408574 1.444590 13 C 4.997298 2.372309 4.137749 2.423400 2.826762 14 C 3.952592 4.118267 6.392447 2.827088 4.996775 15 C 1.749533 4.155636 7.833056 2.984217 4.292171 16 C 5.233074 1.353911 3.594705 3.737530 3.327822 17 C 6.231869 3.618591 3.615723 2.750941 3.592743 18 C 2.537025 6.252457 9.942806 4.299240 5.633451 19 C 6.551980 2.338735 2.347705 4.868859 4.352682 20 C 7.392098 4.115459 2.358337 4.139803 4.560955 21 C 5.882442 3.506174 5.730153 4.167760 1.340999 22 C 1.712832 6.010623 10.141151 5.041910 5.807191 23 C 7.503367 3.595658 1.342408 4.996678 4.855741 24 C 3.976172 7.620228 11.077059 5.078851 6.596249 25 C 7.017648 5.117386 6.190400 3.987829 2.087327 26 C 4.703867 8.723220 12.392561 6.453553 7.747024 27 C 4.966416 8.022398 10.982306 4.778935 6.653126 28 C 6.078150 9.990961 13.479778 7.368540 8.766310 29 C 6.285277 9.382875 12.189493 5.949591 7.812529 30 C 6.760077 10.290064 13.390220 7.154827 8.797940 31 C 8.184798 11.676184 14.636872 8.378653 10.037162 32 H 2.797877 2.365395 6.089195 3.310714 4.052717 33 H 3.245513 3.882598 7.411112 2.564033 2.075264 34 H 3.289418 2.291299 6.382849 3.356655 2.058567 35 H 4.399457 4.964933 6.935455 2.530304 5.179549 36 H 4.822716 3.928816 5.458546 3.121427 5.120517 37 H 3.893335 4.640603 7.088681 3.853018 5.911033 38 H 5.147075 4.565511 6.342483 0.976595 2.466823 39 H 6.425512 4.495052 4.501787 2.330992 3.837704 40 H 6.969962 2.577562 2.611241 5.841562 5.041274 41 H 8.344877 5.199833 2.600707 4.762033 5.373815 42 H 5.777286 3.081199 5.748494 4.832553 2.128772 43 H 2.449855 6.821171 11.103442 6.075322 6.610086 44 H 7.960186 6.118370 6.626776 4.580392 3.128487 45 H 4.436771 8.711486 12.649669 6.960346 8.005857 46 H 4.891804 7.387180 10.044644 3.840781 5.973071 47 H 6.782422 10.858985 14.482654 8.412546 9.685814 48 H 7.109023 9.850315 12.290240 6.105134 8.108774 6 7 8 9 10 6 N 0.000000 7 N 5.114751 0.000000 8 N 6.981139 2.255550 0.000000 9 N 7.602544 10.697948 12.812514 0.000000 10 C 3.189233 2.945438 4.382370 10.302895 0.000000 11 C 2.483235 4.439526 5.824694 10.024008 1.556600 12 C 3.565977 2.419232 3.596633 10.373565 1.549755 13 C 4.630199 3.311434 4.124221 11.729634 1.531766 14 C 3.005412 5.364837 6.864557 10.069200 2.546545 15 C 1.297261 4.891724 6.462319 8.861108 2.528830 16 C 5.499857 4.149256 4.291587 12.854620 2.570340 17 C 5.439784 3.596101 4.421593 12.082571 2.544649 18 C 1.375696 5.980078 7.788968 6.859334 4.380599 19 C 6.831078 5.039834 4.739191 14.143004 3.860826 20 C 6.782148 4.582836 4.856832 13.432426 3.839755 21 C 6.060291 2.199273 1.323771 12.347868 3.506549 22 C 2.314740 6.420434 7.939704 7.768610 4.752376 23 C 7.360003 5.196771 4.986013 14.381949 4.326985 24 C 2.448623 6.704174 8.671426 5.391845 5.481749 25 C 6.428393 1.323590 1.353523 11.821651 4.039067 26 C 3.734314 7.906205 9.793741 4.832201 6.779499 27 C 2.827181 6.485873 8.620955 4.832956 5.524937 28 C 4.869606 8.765996 10.735556 3.509668 7.873494 29 C 4.211280 7.504419 9.673268 3.510286 6.818116 30 C 5.062930 8.589031 10.683112 2.592161 7.893035 31 C 6.457496 9.722567 11.833999 1.163439 9.209015 32 H 3.327887 4.925873 5.931870 10.929573 2.141575 33 H 2.991984 2.716613 4.209610 9.404206 2.164986 34 H 4.014444 3.298652 3.917738 11.034694 2.202757 35 H 2.763173 5.291232 7.050379 9.266946 2.818157 36 H 4.039216 5.459419 6.747010 11.020196 2.762708 37 H 3.253475 6.374641 7.829437 10.140220 3.497011 38 H 3.750068 1.947445 4.035884 9.606739 1.929631 39 H 5.197444 3.502583 4.758123 11.355420 2.708078 40 H 7.575614 5.863521 5.266066 15.001421 4.724500 41 H 7.518111 5.173996 5.462918 13.819963 4.711354 42 H 6.396656 3.227024 2.153791 12.959738 3.906862 43 H 3.358513 7.255289 8.678971 7.738828 5.765579 44 H 7.141062 2.102556 2.149391 12.009684 4.873311 45 H 4.093368 8.330018 10.069053 5.636244 7.081177 46 H 2.450924 5.715951 7.904559 5.654333 4.731323 47 H 5.836605 9.728561 11.639772 3.490212 8.859632 48 H 4.845199 7.630573 9.849043 3.491303 7.141889 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520738 0.000000 14 C 1.529699 3.905155 3.062314 0.000000 15 C 1.502696 2.889801 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832774 4.486057 17 C 3.558513 3.637072 1.395867 3.608774 4.889140 18 C 3.664892 4.397959 5.859588 4.277756 2.217141 19 C 4.446073 4.371015 2.449781 4.856012 5.828053 20 C 4.738370 4.793911 2.440157 4.673252 6.150191 21 C 4.802544 2.524009 3.400692 5.990954 5.398402 22 C 3.912930 4.500117 6.152882 4.781127 2.437304 23 C 5.073411 5.064084 2.795353 5.185065 6.520751 24 C 4.923812 5.519448 6.980306 5.317875 3.577710 25 C 5.569955 3.465219 4.005450 6.469271 6.135485 26 C 6.153494 6.673648 8.286416 6.582376 4.722053 27 C 5.198818 5.751185 6.967350 5.365584 4.114585 28 C 7.343379 7.798835 9.380076 7.654920 5.969984 29 C 6.560343 7.022667 8.232444 6.632161 5.500134 30 C 7.521016 7.953782 9.359363 7.679394 6.297927 31 C 8.894235 9.275999 10.652975 8.982632 7.708257 32 H 1.094894 2.808142 2.636656 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186011 2.616688 34 H 2.744480 1.088819 2.862363 4.219221 3.071779 35 H 2.163354 4.184995 3.524504 1.090966 2.738395 36 H 2.169402 4.235826 2.688527 1.093203 3.441998 37 H 2.165238 4.704584 4.008805 1.093099 2.733619 38 H 3.225026 2.417454 2.704237 3.783989 3.728862 39 H 3.741981 3.882904 2.130751 3.608296 4.905208 40 H 5.162994 5.049815 3.426932 5.642429 6.478656 41 H 5.621023 5.706916 3.426500 5.376485 7.005239 42 H 4.967181 2.862593 3.709300 6.237197 5.564193 43 H 4.949803 5.360711 7.151607 5.830791 3.498331 44 H 6.419586 4.447958 4.797640 7.182970 6.978831 45 H 6.339525 6.863116 8.568951 6.882264 4.849295 46 H 4.544128 5.134409 6.106371 4.615733 3.706870 47 H 8.285144 8.712022 10.372747 8.626872 6.868391 48 H 7.025424 7.448904 8.471535 6.967895 6.134160 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618281 6.750646 0.000000 19 C 1.385772 2.786039 7.981421 0.000000 20 C 2.761779 1.391942 8.095468 2.428354 0.000000 21 C 3.434316 4.093345 6.834414 4.143008 4.712873 22 C 6.645991 7.241991 1.373327 8.008485 8.522096 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878093 7.708327 1.467772 9.229847 9.084227 25 C 4.597843 4.084571 7.276684 5.193717 4.732267 26 C 9.104214 9.075402 2.508306 10.471106 10.448210 27 C 8.049177 7.458132 2.478190 9.346893 8.833308 28 C 10.289911 10.055453 3.777537 11.646713 11.438474 29 C 9.365112 8.616582 3.758183 10.642648 9.977546 30 C 10.410226 9.853861 4.267214 11.728139 11.228864 31 C 11.749646 11.062635 5.695909 13.050698 12.424806 32 H 2.755071 3.852739 4.315585 3.987788 4.825613 33 H 4.123169 4.469144 3.606032 5.447039 5.719303 34 H 2.910277 4.163720 4.704227 4.191133 5.159050 35 H 4.555770 3.809462 4.073707 5.577772 4.969619 36 H 3.369485 2.982260 5.339671 4.155676 3.834383 37 H 4.557634 4.613490 4.324920 5.525967 5.569882 38 H 3.982489 2.869289 4.856449 5.030297 4.181513 39 H 3.354752 1.084362 6.523151 3.870344 2.149567 40 H 2.154353 3.869837 8.649255 1.083845 3.414577 41 H 3.846281 2.167089 8.856648 3.404227 1.084597 42 H 3.341529 4.592678 7.102525 3.975457 5.091751 43 H 7.564460 8.277869 2.219426 8.918620 9.546615 44 H 5.478699 4.609680 7.993435 5.953678 5.143700 45 H 9.244146 9.483566 2.740951 10.616247 10.832790 46 H 7.269392 6.484534 2.665090 8.521105 7.848074 47 H 11.231833 11.093015 4.655646 12.598362 12.475333 48 H 9.691929 8.685571 4.627891 10.911060 10.009282 21 22 23 24 25 21 C 0.000000 22 C 6.849499 0.000000 23 C 4.711827 8.832856 0.000000 24 C 7.852159 2.536643 9.743749 0.000000 25 C 2.089294 7.648479 5.229329 7.995051 0.000000 26 C 8.949789 3.030958 11.057627 1.403472 9.165842 27 C 7.971320 3.767820 9.667399 1.403505 7.758869 28 C 9.994973 4.412489 12.146399 2.425018 9.998909 29 C 9.125927 4.951053 10.889770 2.425726 8.721673 30 C 10.077293 5.213105 12.073611 2.799685 9.799656 31 C 11.311718 6.618125 13.332955 4.228407 10.884293 32 H 4.796551 4.234263 4.853915 5.688910 5.923795 33 H 3.248407 3.773311 6.102192 4.621269 3.889508 34 H 2.646330 4.489594 5.142841 5.970708 4.132386 35 H 6.303333 4.869993 5.723099 4.862316 6.451329 36 H 5.961973 5.803352 4.325368 6.374612 6.414455 37 H 6.875577 4.698624 5.949624 5.372063 7.496533 38 H 3.672592 5.579583 5.078006 5.532292 3.131668 39 H 4.559225 7.205425 3.375397 7.308483 4.110693 40 H 4.631329 8.527534 2.163943 9.962746 5.926254 41 H 5.524779 9.388724 2.146486 9.745493 5.210345 42 H 1.080774 6.916229 4.802493 8.238581 3.149204 43 H 7.579732 1.081174 9.805461 2.945983 8.442062 44 H 3.134549 8.478620 5.777622 8.575079 1.081183 45 H 9.131477 2.740018 11.321416 2.164348 9.572157 46 H 7.311524 4.027714 8.745533 2.147847 6.989618 47 H 10.879109 5.078148 13.147021 3.409883 10.942489 48 H 9.426389 5.892523 11.024525 3.410878 8.792579 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717394 3.717693 2.451749 2.451872 1.428722 32 H 6.810793 6.133186 8.076618 7.511542 8.385877 33 H 5.724392 4.895921 6.816127 6.134476 6.995051 34 H 7.015036 6.414442 8.233588 7.726733 8.550229 35 H 6.185113 4.659448 7.122887 5.839926 6.977655 36 H 7.660139 6.339143 8.714172 7.572939 8.678984 37 H 6.511163 5.576209 7.607978 6.820539 7.745778 38 H 6.871690 5.155579 7.717114 6.230562 7.441069 39 H 8.702787 6.878860 9.573666 7.943395 9.239124 40 H 11.147486 10.186865 12.372485 11.510634 12.542060 41 H 11.132483 9.362707 12.047106 10.425155 11.728356 42 H 9.271482 8.518601 10.398821 9.731336 10.610525 43 H 2.928855 4.310667 4.260673 5.311936 5.293270 44 H 9.748504 8.188477 10.473225 9.032589 10.147864 45 H 1.085346 3.406744 2.133779 3.877943 3.390502 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.309324 3.303983 0.000000 34 H 9.912798 2.579373 1.778662 0.000000 35 H 8.217126 3.061716 4.284145 4.725224 0.000000 36 H 9.953933 2.502140 4.741704 4.522137 1.775778 37 H 9.051971 2.484732 4.904950 4.855755 1.774354 38 H 8.605586 4.033141 2.563487 3.473499 3.483803 39 H 10.378834 4.304975 4.507523 4.623122 3.487069 40 H 13.891590 4.520960 6.126240 4.664255 6.458982 41 H 12.858587 5.803240 6.570949 6.162874 5.525974 42 H 11.892905 4.724586 3.642833 2.544934 6.709838 43 H 6.627474 5.173073 4.589449 5.255196 5.932663 44 H 11.138005 6.857031 4.779222 5.183976 7.047199 45 H 4.583340 6.843543 5.939863 7.040162 6.644405 46 H 4.598432 5.560633 4.395022 5.900904 3.816782 47 H 2.673129 8.957982 7.712818 9.080675 8.138789 48 H 2.673348 8.040063 6.619271 8.252051 6.065567 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124391 4.665273 2.398595 0.000000 40 H 4.970002 6.186922 6.007066 4.954111 0.000000 41 H 4.499876 6.269567 4.735217 2.501857 4.302801 42 H 6.195904 7.014794 4.497614 5.227999 4.226827 43 H 6.849548 5.675899 6.556655 8.260315 9.372227 44 H 7.090363 8.242532 3.650659 4.468127 6.717315 45 H 7.969052 6.712039 7.408464 9.222398 11.205151 46 H 5.512187 4.977055 4.232283 5.850539 9.411789 47 H 9.699167 8.516367 8.753557 10.636395 13.287842 48 H 7.820496 7.240763 6.313562 7.907063 11.835601 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431615 7.580625 0.000000 44 H 5.416051 4.166238 9.274747 0.000000 45 H 11.589202 9.332482 2.283437 10.237162 0.000000 46 H 8.332979 7.921624 4.776208 7.390773 4.298440 47 H 13.104490 11.238352 4.718208 11.425926 2.460107 48 H 10.350579 10.121199 6.331632 8.982880 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865682 0.0628657 0.0602234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6252600846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5709810235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3479 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2440 669. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001085 -0.000001593 -0.000001230 2 9 0.000000722 -0.000001034 0.000000893 3 9 -0.000000570 0.000000912 0.000002331 4 8 -0.000000464 0.000000684 0.000000574 5 7 0.000000303 -0.000000440 0.000002133 6 7 0.000000095 -0.000000182 -0.000001267 7 7 -0.000000043 0.000000232 0.000002352 8 7 0.000000340 -0.000000463 0.000003703 9 7 -0.000000755 0.000000935 -0.000002896 10 6 -0.000000042 0.000000050 0.000000430 11 6 0.000000083 -0.000000168 -0.000000556 12 6 0.000000452 -0.000000666 0.000001067 13 6 -0.000000219 0.000000286 0.000000986 14 6 -0.000000365 0.000000519 -0.000001179 15 6 0.000000421 -0.000000535 -0.000001018 16 6 0.000000188 -0.000000253 0.000001077 17 6 -0.000000677 0.000001056 0.000001350 18 6 0.000000375 -0.000000697 -0.000001678 19 6 0.000000137 -0.000000081 0.000001662 20 6 -0.000000824 0.000001302 0.000001730 21 6 0.000000479 -0.000000725 0.000002794 22 6 0.000000978 -0.000001444 -0.000001656 23 6 -0.000000548 0.000000701 0.000001865 24 6 0.000000243 -0.000000328 -0.000001884 25 6 -0.000000177 0.000000259 0.000003273 26 6 0.000000481 -0.000000773 -0.000002437 27 6 -0.000000342 0.000000435 -0.000001672 28 6 0.000000257 -0.000000477 -0.000002577 29 6 -0.000000661 0.000000774 -0.000001989 30 6 -0.000000350 0.000000309 -0.000002408 31 6 -0.000000251 0.000000754 -0.000002812 32 1 0.000000443 -0.000000639 -0.000000552 33 1 0.000000514 -0.000000718 0.000000793 34 1 0.000000833 -0.000001176 0.000000970 35 1 -0.000000683 0.000000960 -0.000001184 36 1 -0.000000541 0.000000792 -0.000000824 37 1 -0.000000251 0.000000331 -0.000001881 38 1 -0.000000521 0.000000757 0.000001141 39 1 -0.000001030 0.000001504 0.000001162 40 1 0.000000360 -0.000000524 0.000001707 41 1 -0.000001281 0.000001897 0.000001963 42 1 0.000000971 -0.000001296 0.000002691 43 1 0.000001309 -0.000001968 -0.000001937 44 1 -0.000000420 0.000000703 0.000003767 45 1 0.000000921 -0.000001344 -0.000002679 46 1 -0.000000551 0.000000765 -0.000001250 47 1 0.000000527 -0.000000766 -0.000003116 48 1 -0.000000954 0.000001375 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000040 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 3.41D-11 DEPred=-2.87D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00251 0.00363 0.00380 0.00611 Eigenvalues --- 0.00740 0.01023 0.01300 0.01427 0.01516 Eigenvalues --- 0.01815 0.01891 0.01908 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02161 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02243 0.02245 0.02255 0.02267 0.02303 Eigenvalues --- 0.02438 0.02486 0.02513 0.02782 0.04050 Eigenvalues --- 0.04859 0.05134 0.05205 0.05612 0.05632 Eigenvalues --- 0.05684 0.05756 0.06078 0.06688 0.06745 Eigenvalues --- 0.07838 0.08109 0.08494 0.09170 0.12705 Eigenvalues --- 0.14404 0.15370 0.15727 0.15944 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16041 0.16102 0.16190 0.16429 0.17080 Eigenvalues --- 0.17421 0.19525 0.20558 0.21806 0.22179 Eigenvalues --- 0.22626 0.22776 0.23259 0.23917 0.24001 Eigenvalues --- 0.24545 0.24632 0.24887 0.24973 0.25002 Eigenvalues --- 0.25270 0.25425 0.25872 0.26522 0.27612 Eigenvalues --- 0.27912 0.28778 0.29781 0.31362 0.32116 Eigenvalues --- 0.32678 0.33722 0.34195 0.34431 0.34453 Eigenvalues --- 0.34489 0.34621 0.34904 0.35133 0.35344 Eigenvalues --- 0.35360 0.35389 0.35453 0.35523 0.35525 Eigenvalues --- 0.35592 0.35892 0.35933 0.36027 0.36398 Eigenvalues --- 0.36841 0.41172 0.41650 0.42322 0.42763 Eigenvalues --- 0.42841 0.44620 0.44782 0.45254 0.46107 Eigenvalues --- 0.46531 0.46614 0.47189 0.47451 0.47614 Eigenvalues --- 0.49017 0.49226 0.49533 0.49853 0.52160 Eigenvalues --- 0.52636 0.53808 0.55158 0.56361 0.60579 Eigenvalues --- 0.64740 0.66411 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.80493530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22949 0.77051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 -0.00000 0.00000 3.30614 R2 3.23678 -0.00000 -0.00000 0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 -0.00000 0.00000 2.55852 R4 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 -0.00000 0.00000 -0.00000 2.66217 R6 1.84550 0.00000 -0.00000 0.00000 -0.00000 1.84550 R7 2.55257 0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 0.00000 0.00000 -0.00000 -0.00000 2.72988 R9 2.53412 -0.00000 0.00000 0.00000 0.00000 2.53412 R10 2.45147 -0.00000 -0.00000 0.00000 -0.00000 2.45147 R11 2.59969 -0.00000 0.00000 -0.00000 0.00000 2.59969 R12 2.50122 0.00000 -0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 -0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 0.00000 0.00000 2.19858 R16 2.94155 -0.00000 -0.00000 -0.00000 -0.00000 2.94155 R17 2.92861 0.00000 0.00000 -0.00000 0.00000 2.92861 R18 2.89462 -0.00000 -0.00000 0.00000 -0.00000 2.89462 R19 2.89071 0.00000 -0.00000 0.00000 0.00000 2.89071 R20 2.83968 -0.00000 0.00000 -0.00000 0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R23 2.05757 -0.00000 -0.00000 0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 -0.00000 0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 -0.00000 0.00000 0.00000 2.04915 R32 2.59521 0.00000 0.00000 -0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 -0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 0.00000 -0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 -0.00000 0.00000 2.04959 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04312 0.00000 -0.00000 0.00000 -0.00000 2.04312 R40 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 0.00000 2.65224 R42 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R43 2.61869 0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 -0.00000 -0.00000 -0.00000 2.61980 R46 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R47 2.65177 0.00000 -0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 -0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56175 -0.00000 -0.00000 0.00000 -0.00000 1.56175 A2 1.86016 -0.00000 -0.00000 0.00000 -0.00000 1.86016 A3 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A4 1.91250 0.00000 0.00000 -0.00000 -0.00000 1.91250 A5 2.26728 -0.00000 -0.00000 0.00000 -0.00000 2.26728 A6 1.95574 -0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A8 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A9 1.87902 0.00000 -0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 -0.00000 0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 0.00000 0.00000 0.00000 1.93615 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 -0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 -0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 0.00000 0.00000 -0.00000 0.00000 1.88382 A21 1.91762 0.00000 -0.00000 -0.00000 -0.00000 1.91762 A22 1.90196 -0.00000 0.00000 0.00000 0.00000 1.90196 A23 1.88269 -0.00000 -0.00000 0.00000 -0.00000 1.88269 A24 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90685 0.00000 -0.00000 0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 -0.00000 0.00000 -0.00000 0.00000 2.10587 A29 2.03456 0.00000 -0.00000 0.00000 -0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 -0.00000 -0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 -0.00000 -0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 -0.00000 -0.00000 -0.00000 1.98364 A37 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A38 2.17829 -0.00000 -0.00000 0.00000 -0.00000 2.17829 A39 2.08188 -0.00000 -0.00000 0.00000 -0.00000 2.08188 A40 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A41 2.15545 0.00000 0.00000 -0.00000 0.00000 2.15545 A42 2.13209 0.00000 0.00000 -0.00000 0.00000 2.13209 A43 2.05747 0.00000 0.00000 -0.00000 0.00000 2.05747 A44 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A45 2.00204 0.00000 -0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 -0.00000 -0.00000 0.00000 -0.00000 2.07439 A47 2.20666 -0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11147 0.00000 0.00000 -0.00000 0.00000 2.11147 A50 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A51 2.06650 -0.00000 0.00000 -0.00000 0.00000 2.06650 A52 2.12244 0.00000 -0.00000 -0.00000 -0.00000 2.12244 A53 2.09425 -0.00000 -0.00000 0.00000 0.00000 2.09425 A54 1.92693 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 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.323960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638983 2.626429 2 9 0 -3.561652 -1.007050 1.755024 3 9 0 -6.954964 -0.903886 -1.475113 4 8 0 -0.769902 0.271072 -1.207610 5 7 0 -2.133225 1.985800 0.761360 6 7 0 1.554915 -1.070615 0.258096 7 7 0 -1.851448 2.695580 -0.352807 8 7 0 -3.721119 3.485807 0.630746 9 7 0 8.609280 0.937856 -1.742064 10 6 0 -1.496751 -0.217845 -0.104317 11 6 0 -0.874031 -1.585066 0.303028 12 6 0 -1.376482 0.793107 1.064122 13 6 0 -2.971581 -0.418590 -0.466097 14 6 0 -0.802565 -2.538086 -0.891385 15 6 0 0.487892 -1.409695 0.913362 16 6 0 -3.934056 -0.797488 0.470316 17 6 0 -3.418294 -0.213260 -1.772517 18 6 0 2.654012 -0.966714 1.078906 19 6 0 -5.274722 -0.967029 0.163335 20 6 0 -4.753368 -0.372530 -2.132675 21 6 0 -3.254793 2.458962 1.323927 22 6 0 2.409502 -1.237988 2.402784 23 6 0 -5.661455 -0.746982 -1.152200 24 6 0 3.940793 -0.572510 0.493112 25 6 0 -2.832368 3.583625 -0.385412 26 6 0 5.137847 -0.647780 1.221900 27 6 0 3.979209 -0.104944 -0.829662 28 6 0 6.340127 -0.258922 0.653022 29 6 0 5.176231 0.285085 -1.410141 30 6 0 6.364368 0.211202 -0.668917 31 6 0 7.601666 0.611545 -1.260583 32 1 0 -1.533388 -2.010646 1.066522 33 1 0 -0.325149 1.061989 1.190495 34 1 0 -1.757292 0.384006 1.998546 35 1 0 -0.132287 -2.136755 -1.652875 36 1 0 -1.793753 -2.675052 -1.331703 37 1 0 -0.426232 -3.513787 -0.573193 38 1 0 -0.982266 1.221374 -1.282208 39 1 0 -2.686458 0.073377 -2.519576 40 1 0 -5.988974 -1.257790 0.924927 41 1 0 -5.090590 -0.211195 -3.150812 42 1 0 -3.680022 2.036092 2.223057 43 1 0 3.092597 -1.213879 3.240481 44 1 0 -2.898016 4.326875 -1.167861 45 1 0 5.136316 -1.024437 2.239791 46 1 0 3.052998 -0.050284 -1.391655 47 1 0 7.262519 -0.321417 1.221388 48 1 0 5.199171 0.648670 -2.432515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548274 4.266693 6.301356 0.000000 5 N 4.998456 3.461925 6.049898 2.945468 0.000000 6 N 2.562217 5.331425 8.686188 3.058298 4.816359 7 N 5.872017 4.590993 6.345203 2.789027 1.350760 8 N 7.093721 4.634133 5.844810 4.735373 2.188262 9 N 9.345862 12.811865 15.675107 9.418031 11.080015 10 C 3.816625 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108971 6.372091 2.395437 3.814016 12 C 3.594116 2.914254 6.359793 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423400 2.826762 14 C 3.952594 4.118266 6.392446 2.827089 4.996775 15 C 1.749533 4.155638 7.833056 2.984215 4.292172 16 C 5.233074 1.353911 3.594705 3.737530 3.327821 17 C 6.231867 3.618591 3.615722 2.750942 3.592743 18 C 2.537025 6.252459 9.942806 4.299239 5.633454 19 C 6.551981 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882436 3.506172 5.730152 4.167760 1.340999 22 C 1.712832 6.010624 10.141151 5.041906 5.807189 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620231 11.077060 5.078851 6.596256 25 C 7.017643 5.117384 6.190396 3.987830 2.087327 26 C 4.703867 8.723221 12.392560 6.453549 7.747020 27 C 4.966417 8.022405 10.982307 4.778942 6.653150 28 C 6.078150 9.990963 13.479777 7.368538 8.766310 29 C 6.285278 9.382882 12.189495 5.949598 7.812553 30 C 6.760078 10.290069 13.390220 7.154830 8.797953 31 C 8.184799 11.676189 14.636873 8.378656 10.037177 32 H 2.797878 2.365395 6.089196 3.310714 4.052716 33 H 3.245506 3.882598 7.411112 2.564033 2.075264 34 H 3.289413 2.291300 6.382850 3.356655 2.058567 35 H 4.399459 4.964933 6.935452 2.530305 5.179550 36 H 4.822718 3.928814 5.458544 3.121429 5.120517 37 H 3.893339 4.640602 7.088680 3.853018 5.911033 38 H 5.147070 4.565510 6.342482 0.976595 2.466824 39 H 6.425510 4.495052 4.501787 2.330993 3.837704 40 H 6.969963 2.577562 2.611241 5.841562 5.041273 41 H 8.344876 5.199833 2.600707 4.762033 5.373815 42 H 5.777280 3.081197 5.748494 4.832553 2.128772 43 H 2.449855 6.821173 11.103442 6.075318 6.610083 44 H 7.960181 6.118368 6.626771 4.580392 3.128487 45 H 4.436770 8.711484 12.649668 6.960340 8.005842 46 H 4.891805 7.387191 10.044646 3.840795 5.973107 47 H 6.782422 10.858984 14.482653 8.412542 9.685808 48 H 7.109024 9.850325 12.290242 6.105145 8.108808 6 7 8 9 10 6 N 0.000000 7 N 5.114757 0.000000 8 N 6.981145 2.255550 0.000000 9 N 7.602544 10.697966 12.812534 0.000000 10 C 3.189236 2.945437 4.382370 10.302899 0.000000 11 C 2.483235 4.439526 5.824694 10.024007 1.556600 12 C 3.565982 2.419232 3.596633 10.373576 1.549755 13 C 4.630200 3.311433 4.124219 11.729637 1.531766 14 C 3.005410 5.364838 6.864556 10.069194 2.546545 15 C 1.297261 4.891725 6.462320 8.861108 2.528830 16 C 5.499858 4.149255 4.291584 12.854623 2.570340 17 C 5.439784 3.596099 4.421591 12.082572 2.544649 18 C 1.375696 5.980081 7.788972 6.859335 4.380600 19 C 6.831079 5.039832 4.739187 14.143007 3.860826 20 C 6.782148 4.582834 4.856829 13.432426 3.839755 21 C 6.060296 2.199273 1.323771 12.347886 3.506549 22 C 2.314740 6.420431 7.939703 7.768611 4.752374 23 C 7.360004 5.196769 4.986010 14.381950 4.326985 24 C 2.448623 6.704182 8.671435 5.391845 5.481751 25 C 6.428398 1.323590 1.353523 11.821672 4.039067 26 C 3.734315 7.906200 9.793737 4.832201 6.779497 27 C 2.827179 6.485900 8.620983 4.832956 5.524945 28 C 4.869607 8.765996 10.735556 3.509668 7.873494 29 C 4.211279 7.504447 9.673297 3.510286 6.818123 30 C 5.062929 8.589046 10.683128 2.592161 7.893038 31 C 6.457495 9.722583 11.834017 1.163439 9.209019 32 H 3.327886 4.925873 5.931868 10.929572 2.141575 33 H 2.991991 2.716614 4.209611 9.404220 2.164986 34 H 4.014449 3.298652 3.917737 11.034706 2.202757 35 H 2.763171 5.291233 7.050379 9.266940 2.818157 36 H 4.039215 5.459419 6.747009 11.020191 2.762708 37 H 3.253471 6.374641 7.829436 10.140210 3.497012 38 H 3.750071 1.947446 4.035885 9.606748 1.929630 39 H 5.197444 3.502582 4.758122 11.355420 2.708079 40 H 7.575616 5.863519 5.266063 15.001424 4.724500 41 H 7.518111 5.173994 5.462916 13.819962 4.711354 42 H 6.396660 3.227024 2.153791 12.959755 3.906862 43 H 3.358513 7.255286 8.678969 7.738831 5.765577 44 H 7.141068 2.102556 2.149391 12.009706 4.873310 45 H 4.093371 8.330003 10.069036 5.636244 7.081173 46 H 2.450920 5.715992 7.904600 5.654333 4.731335 47 H 5.836607 9.728554 11.639765 3.490212 8.859629 48 H 4.845197 7.630613 9.849085 3.491304 7.141899 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520738 0.000000 14 C 1.529699 3.905156 3.062313 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832773 4.486058 17 C 3.558513 3.637072 1.395867 3.608774 4.889140 18 C 3.664892 4.397962 5.859588 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856011 5.828053 20 C 4.738370 4.793911 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398403 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064084 2.795353 5.185064 6.520751 24 C 4.923812 5.519454 6.980307 5.317872 3.577711 25 C 5.569955 3.465219 4.005448 6.469270 6.135485 26 C 6.153495 6.673645 8.286415 6.582380 4.722054 27 C 5.198816 5.751204 6.967355 5.365572 4.114584 28 C 7.343380 7.798835 9.380076 7.654922 5.969984 29 C 6.560342 7.022686 8.232449 6.632150 5.500133 30 C 7.521016 7.953792 9.359366 7.679389 6.297927 31 C 8.894235 9.276010 10.652978 8.982627 7.708257 32 H 1.094894 2.808142 2.636657 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862363 4.219221 3.071780 35 H 2.163354 4.184996 3.524503 1.090966 2.738395 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417454 2.704236 3.783990 3.728862 39 H 3.741981 3.882904 2.130751 3.608295 4.905207 40 H 5.162995 5.049816 3.426932 5.642427 6.478657 41 H 5.621023 5.706916 3.426500 5.376485 7.005238 42 H 4.967180 2.862593 3.709299 6.237196 5.564194 43 H 4.949803 5.360709 7.151606 5.830792 3.498331 44 H 6.419586 4.447958 4.797638 7.182970 6.978832 45 H 6.339529 6.863104 8.568948 6.882275 4.849298 46 H 4.544124 5.134437 6.106379 4.615712 3.706868 47 H 8.285146 8.712017 10.372746 8.626878 6.868392 48 H 7.025422 7.448929 8.471542 6.967878 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618283 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434315 4.093344 6.834418 4.143006 4.712873 22 C 6.645992 7.241990 1.373327 8.008486 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878095 7.708326 1.467772 9.229849 9.084227 25 C 4.597841 4.084569 7.276687 5.193714 4.732265 26 C 9.104214 9.075400 2.508306 10.471106 10.448209 27 C 8.049182 7.458134 2.478190 9.346897 8.833309 28 C 10.289912 10.055452 3.777537 11.646713 11.438472 29 C 9.365117 8.616585 3.758183 10.642652 9.977547 30 C 10.410229 9.853862 4.267214 11.728141 11.228864 31 C 11.749650 11.062635 5.695909 13.050701 12.424806 32 H 2.755072 3.852740 4.315585 3.987789 4.825614 33 H 4.123169 4.469144 3.606035 5.447039 5.719303 34 H 2.910278 4.163721 4.704230 4.191134 5.159051 35 H 4.555769 3.809461 4.073707 5.577770 4.969617 36 H 3.369483 2.982259 5.339670 4.155674 3.834382 37 H 4.557633 4.613490 4.324919 5.525966 5.569882 38 H 3.982488 2.869288 4.856450 5.030296 4.181511 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649257 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341528 4.592678 7.102529 3.975456 5.091751 43 H 7.564460 8.277868 2.219426 8.918620 9.546614 44 H 5.478696 4.609678 7.993439 5.953674 5.143696 45 H 9.244144 9.483564 2.740952 10.616246 10.832788 46 H 7.269400 6.484539 2.665090 8.521111 7.848076 47 H 11.231832 11.093013 4.655647 12.598361 12.475331 48 H 9.691937 8.685575 4.627891 10.911065 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711826 8.832856 0.000000 24 C 7.852167 2.536643 9.743749 0.000000 25 C 2.089294 7.648477 5.229326 7.995059 0.000000 26 C 8.949785 3.030957 11.057626 1.403473 9.165837 27 C 7.971345 3.767822 9.667401 1.403505 7.758897 28 C 9.994973 4.412488 12.146398 2.425018 9.998909 29 C 9.125954 4.951054 10.889772 2.425727 8.721703 30 C 10.077307 5.213106 12.073612 2.799685 9.799672 31 C 11.311734 6.618126 13.332956 4.228407 10.884312 32 H 4.796550 4.234263 4.853916 5.688910 5.923794 33 H 3.248407 3.773309 6.102192 4.621276 3.889509 34 H 2.646330 4.489593 5.142842 5.970714 4.132385 35 H 6.303333 4.869994 5.723097 4.862314 6.451329 36 H 5.961972 5.803352 4.325366 6.374610 6.414454 37 H 6.875576 4.698626 5.949623 5.372059 7.496533 38 H 3.672593 5.579581 5.078005 5.532295 3.131669 39 H 4.559225 7.205423 3.375397 7.308483 4.110692 40 H 4.631327 8.527535 2.163943 9.962748 5.926251 41 H 5.524778 9.388723 2.146486 9.745492 5.210342 42 H 1.080774 6.916228 4.802492 8.238588 3.149204 43 H 7.579730 1.081174 9.805461 2.945984 8.442059 44 H 3.134549 8.478618 5.777618 8.575087 1.081183 45 H 9.131461 2.740016 11.321415 2.164348 9.572140 46 H 7.311561 4.027716 8.745537 2.147847 6.989660 47 H 10.879102 5.078147 13.147020 3.409883 10.942482 48 H 9.426426 5.892525 11.024529 3.410878 8.792622 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717395 3.717693 2.451750 2.451872 1.428722 32 H 6.810795 6.133184 8.076619 7.511540 8.385876 33 H 5.724389 4.895944 6.816127 6.134499 6.995063 34 H 7.015034 6.414459 8.233589 7.726750 8.550239 35 H 6.185118 4.659435 7.122890 5.839913 6.977650 36 H 7.660143 6.339132 8.714174 7.572928 8.678980 37 H 6.511170 5.576191 7.607981 6.820521 7.745771 38 H 6.871686 5.155594 7.717113 6.230577 7.441076 39 H 8.702785 6.878861 9.573664 7.943397 9.239123 40 H 11.147486 10.186870 12.372486 11.510639 12.542063 41 H 11.132481 9.362707 12.047104 10.425155 11.728354 42 H 9.271478 8.518624 10.398821 9.731360 10.610538 43 H 2.928854 4.310671 4.260673 5.311940 5.293272 44 H 9.748500 8.188506 10.473225 9.032621 10.147881 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309337 3.303983 0.000000 34 H 9.912809 2.579372 1.778662 0.000000 35 H 8.217120 3.061716 4.284147 4.725225 0.000000 36 H 9.953928 2.502140 4.741704 4.522137 1.775778 37 H 9.051962 2.484732 4.904951 4.855754 1.774354 38 H 8.605594 4.033141 2.563487 3.473499 3.483804 39 H 10.378834 4.304976 4.507523 4.623123 3.487068 40 H 13.891593 4.520961 6.126240 4.664256 6.458981 41 H 12.858586 5.803241 6.570949 6.162875 5.525972 42 H 11.892921 4.724585 3.642833 2.544933 6.709838 43 H 6.627476 5.173073 4.589446 5.255194 5.932665 44 H 11.138025 6.857030 4.779223 5.183976 7.047199 45 H 4.583340 6.843546 5.939848 7.040152 6.644417 46 H 4.598432 5.560629 4.395057 5.900929 3.816757 47 H 2.673129 8.957984 7.712813 9.080671 8.138795 48 H 2.673348 8.040061 6.619301 8.252074 6.065547 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124392 4.665273 2.398594 0.000000 40 H 4.969999 6.186921 6.007065 4.954111 0.000000 41 H 4.499876 6.269566 4.735215 2.501857 4.302801 42 H 6.195902 7.014793 4.497614 5.228000 4.226826 43 H 6.849548 5.675901 6.556652 8.260313 9.372228 44 H 7.090362 8.242532 3.650659 4.468125 6.717311 45 H 7.969063 6.712055 7.408454 9.222395 11.205151 46 H 5.512168 4.977025 4.232310 5.850543 9.411795 47 H 9.699172 8.516375 8.753552 10.636392 13.287843 48 H 7.820479 7.240738 6.313585 7.907066 11.835607 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431613 7.580623 0.000000 44 H 5.416047 4.166238 9.274745 0.000000 45 H 11.589201 9.332467 2.283430 10.237145 0.000000 46 H 8.332980 7.921658 4.776212 7.390817 4.298440 47 H 13.104487 11.238345 4.718206 11.425918 2.460106 48 H 10.350579 10.121233 6.331637 8.982927 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6251447026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5708656387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001081 -0.000001583 -0.000001253 2 9 0.000000723 -0.000001035 0.000000906 3 9 -0.000000579 0.000000913 0.000002327 4 8 -0.000000493 0.000000700 0.000000509 5 7 0.000000308 -0.000000398 0.000002046 6 7 0.000000093 -0.000000188 -0.000001263 7 7 -0.000000102 0.000000208 0.000002385 8 7 0.000000267 -0.000000375 0.000003668 9 7 -0.000000711 0.000000951 -0.000002914 10 6 -0.000000021 0.000000060 0.000000500 11 6 0.000000123 -0.000000190 -0.000000570 12 6 0.000000448 -0.000000638 0.000001061 13 6 -0.000000166 0.000000287 0.000000972 14 6 -0.000000371 0.000000523 -0.000001158 15 6 0.000000376 -0.000000547 -0.000001003 16 6 0.000000180 -0.000000265 0.000001132 17 6 -0.000000717 0.000001063 0.000001288 18 6 0.000000442 -0.000000672 -0.000001628 19 6 0.000000056 -0.000000073 0.000001588 20 6 -0.000000857 0.000001285 0.000001754 21 6 0.000000558 -0.000000803 0.000002840 22 6 0.000000970 -0.000001462 -0.000001664 23 6 -0.000000476 0.000000711 0.000001888 24 6 0.000000238 -0.000000333 -0.000001913 25 6 -0.000000070 0.000000203 0.000003272 26 6 0.000000475 -0.000000780 -0.000002454 27 6 -0.000000335 0.000000441 -0.000001641 28 6 0.000000265 -0.000000458 -0.000002680 29 6 -0.000000573 0.000000789 -0.000001928 30 6 -0.000000270 0.000000337 -0.000002444 31 6 -0.000000453 0.000000694 -0.000002725 32 1 0.000000431 -0.000000641 -0.000000541 33 1 0.000000499 -0.000000717 0.000000791 34 1 0.000000827 -0.000001188 0.000000970 35 1 -0.000000681 0.000000967 -0.000001184 36 1 -0.000000550 0.000000790 -0.000000830 37 1 -0.000000249 0.000000330 -0.000001886 38 1 -0.000000497 0.000000756 0.000001152 39 1 -0.000001017 0.000001498 0.000001170 40 1 0.000000380 -0.000000520 0.000001718 41 1 -0.000001274 0.000001894 0.000001973 42 1 0.000000935 -0.000001298 0.000002720 43 1 0.000001317 -0.000001963 -0.000001957 44 1 -0.000000439 0.000000715 0.000003764 45 1 0.000000919 -0.000001380 -0.000002681 46 1 -0.000000558 0.000000791 -0.000001250 47 1 0.000000517 -0.000000792 -0.000003121 48 1 -0.000000970 0.000001395 -0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003764 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000008 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -4.68D-11 DEPred=-1.32D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00261 0.00358 0.00373 0.00606 Eigenvalues --- 0.00744 0.01019 0.01245 0.01421 0.01516 Eigenvalues --- 0.01816 0.01891 0.01905 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02160 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02206 0.02222 Eigenvalues --- 0.02243 0.02245 0.02255 0.02268 0.02293 Eigenvalues --- 0.02436 0.02484 0.02512 0.02781 0.04049 Eigenvalues --- 0.04860 0.05135 0.05187 0.05592 0.05634 Eigenvalues --- 0.05685 0.05754 0.06062 0.06678 0.06755 Eigenvalues --- 0.07830 0.08098 0.08463 0.09168 0.12708 Eigenvalues --- 0.14278 0.15309 0.15733 0.15943 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16042 0.16102 0.16192 0.16425 0.17095 Eigenvalues --- 0.17380 0.19563 0.20548 0.21697 0.22177 Eigenvalues --- 0.22598 0.22769 0.23247 0.23919 0.23977 Eigenvalues --- 0.24528 0.24634 0.24886 0.24972 0.25002 Eigenvalues --- 0.25276 0.25422 0.25861 0.26524 0.27604 Eigenvalues --- 0.27917 0.28761 0.29780 0.31335 0.32067 Eigenvalues --- 0.32669 0.33653 0.34192 0.34426 0.34452 Eigenvalues --- 0.34486 0.34623 0.34907 0.35146 0.35345 Eigenvalues --- 0.35361 0.35390 0.35455 0.35521 0.35530 Eigenvalues --- 0.35597 0.35891 0.35932 0.36011 0.36399 Eigenvalues --- 0.36851 0.41022 0.41622 0.42321 0.42784 Eigenvalues --- 0.42939 0.44601 0.44753 0.45195 0.46049 Eigenvalues --- 0.46481 0.46543 0.47160 0.47450 0.47603 Eigenvalues --- 0.48895 0.49176 0.49494 0.49843 0.52166 Eigenvalues --- 0.52638 0.53789 0.55125 0.56400 0.60549 Eigenvalues --- 0.64651 0.66353 1.26025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.75011648D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51585314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66217 -0.00000 0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 -0.00000 0.00000 -0.00000 -0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R22 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R23 2.05757 -0.00000 0.00000 0.00000 0.00000 2.05757 R24 2.63669 0.00000 0.00000 0.00000 0.00000 2.63669 R25 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R30 2.63039 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59521 0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 -0.00000 0.00000 -0.00000 -0.00000 2.62435 R35 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R36 2.62268 -0.00000 0.00000 -0.00000 -0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R40 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R41 2.65224 0.00000 0.00000 -0.00000 -0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R48 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R49 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56175 0.00000 0.00000 0.00000 0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 -0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A11 1.93615 -0.00000 0.00000 -0.00000 -0.00000 1.93615 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A16 1.94589 0.00000 0.00000 0.00000 0.00000 1.94589 A17 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A20 1.88382 -0.00000 0.00000 -0.00000 -0.00000 1.88382 A21 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 -0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 0.00000 0.00000 2.14272 A28 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A29 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A30 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A31 1.92857 -0.00000 0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 -0.00000 0.00000 -0.00000 -0.00000 1.92292 A33 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 -0.00000 0.00000 -0.00000 -0.00000 2.17829 A39 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A40 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15545 0.00000 0.00000 0.00000 0.00000 2.15545 A42 2.13209 0.00000 0.00000 -0.00000 -0.00000 2.13209 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A45 2.00204 0.00000 0.00000 0.00000 0.00000 2.00204 A46 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 0.00000 0.00000 -0.00000 -0.00000 2.20666 A48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 A49 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A50 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A51 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A52 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A53 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A56 2.21497 0.00000 0.00000 0.00000 0.00000 2.21497 A57 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A58 2.10917 -0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.25236 0.00000 0.00000 -0.00000 -0.00000 2.25236 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A63 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A64 2.08245 -0.00000 0.00000 -0.00000 -0.00000 2.08245 A65 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A66 2.00385 -0.00000 0.00000 -0.00000 -0.00000 2.00385 A67 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A70 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A74 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A75 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A76 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A79 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A80 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A81 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A83 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D1 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D2 -3.12545 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D3 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D4 3.12594 0.00000 0.00000 -0.00000 -0.00000 3.12594 D5 -2.85153 -0.00000 0.00000 0.00000 0.00000 -2.85153 D6 -0.76711 0.00000 0.00000 0.00000 0.00000 -0.76711 D7 1.34337 0.00000 0.00000 0.00000 0.00000 1.34337 D8 3.00549 -0.00000 0.00000 -0.00000 -0.00000 3.00549 D9 0.01354 -0.00000 0.00000 -0.00000 -0.00000 0.01354 D10 -1.01276 -0.00000 0.00000 -0.00000 -0.00000 -1.01276 D11 1.06649 0.00000 0.00000 -0.00000 -0.00000 1.06649 D12 3.13481 -0.00000 0.00000 -0.00000 -0.00000 3.13481 D13 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 D14 -2.25925 0.00000 0.00000 0.00000 0.00000 -2.25925 D15 -0.19093 0.00000 0.00000 0.00000 0.00000 -0.19093 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D18 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D19 0.15670 0.00000 0.00000 0.00000 0.00000 0.15670 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.12587 0.00000 0.00000 0.00000 0.00000 3.12587 D22 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12746 -0.00000 0.00000 0.00000 0.00000 -3.12746 D24 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D25 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00000 0.00000 0.01795 D27 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D30 -0.93285 0.00000 0.00000 -0.00000 -0.00000 -0.93285 D31 1.22422 0.00000 0.00000 -0.00000 -0.00000 1.22422 D32 -3.00881 0.00000 0.00000 -0.00000 -0.00000 -3.00881 D33 -3.00331 -0.00000 0.00000 -0.00000 -0.00000 -3.00331 D34 -0.84624 -0.00000 0.00000 -0.00000 -0.00000 -0.84624 D35 1.20391 -0.00000 0.00000 -0.00000 -0.00000 1.20391 D36 1.17254 -0.00000 0.00000 -0.00000 -0.00000 1.17254 D37 -2.95358 -0.00000 0.00000 -0.00000 -0.00000 -2.95358 D38 -0.90342 -0.00000 0.00000 -0.00000 -0.00000 -0.90342 D39 1.23814 0.00000 0.00000 0.00000 0.00000 1.23814 D40 -0.84286 0.00000 0.00000 0.00000 0.00000 -0.84286 D41 -2.95289 0.00000 0.00000 0.00000 0.00000 -2.95289 D42 -2.98797 0.00000 0.00000 0.00000 0.00000 -2.98797 D43 1.21421 0.00000 0.00000 0.00000 0.00000 1.21421 D44 -0.89581 0.00000 0.00000 0.00000 0.00000 -0.89581 D45 -0.88472 0.00000 0.00000 0.00000 0.00000 -0.88472 D46 -2.96572 0.00000 0.00000 0.00000 0.00000 -2.96572 D47 1.20744 0.00000 0.00000 0.00000 0.00000 1.20744 D48 -3.05444 -0.00000 0.00000 0.00000 0.00000 -3.05444 D49 0.07666 -0.00000 0.00000 0.00000 0.00000 0.07666 D50 1.15854 0.00000 0.00000 0.00000 0.00000 1.15854 D51 -1.99355 0.00000 0.00000 0.00000 0.00000 -1.99355 D52 -0.95289 -0.00000 0.00000 0.00000 0.00000 -0.95289 D53 2.17821 -0.00000 0.00000 0.00000 0.00000 2.17821 D54 1.11591 0.00000 0.00000 -0.00000 -0.00000 1.11591 D55 -0.98242 0.00000 0.00000 -0.00000 -0.00000 -0.98242 D56 -3.07516 0.00000 0.00000 -0.00000 -0.00000 -3.07516 D57 -1.05263 -0.00000 0.00000 -0.00000 -0.00000 -1.05263 D58 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D59 1.03948 -0.00000 0.00000 -0.00000 -0.00000 1.03948 D60 -3.12146 0.00000 0.00000 -0.00000 -0.00000 -3.12146 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02935 0.00000 0.00000 -0.00000 -0.00000 -1.02935 D63 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 D64 -1.24872 -0.00000 0.00000 -0.00000 -0.00000 -1.24872 D65 -2.23697 0.00000 0.00000 0.00000 0.00000 -2.23697 D66 0.91687 -0.00000 0.00000 -0.00000 -0.00000 0.91687 D67 -0.15367 0.00000 0.00000 0.00000 0.00000 -0.15367 D68 3.00017 -0.00000 0.00000 -0.00000 -0.00000 3.00017 D69 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D70 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D71 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D74 0.01904 0.00000 0.00000 0.00000 0.00000 0.01904 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D79 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D80 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13617 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D83 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D84 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D85 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D86 -3.12609 -0.00000 0.00000 0.00000 0.00000 -3.12609 D87 3.13018 0.00000 0.00000 0.00000 0.00000 3.13018 D88 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D89 -2.96548 0.00000 0.00000 0.00000 0.00000 -2.96548 D90 0.17830 0.00000 0.00000 0.00000 0.00000 0.17830 D91 0.19116 0.00000 0.00000 0.00000 0.00000 0.19117 D92 -2.94824 0.00000 0.00000 0.00000 0.00000 -2.94824 D93 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D96 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D97 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D101 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13133 D102 0.02318 0.00000 0.00000 0.00000 0.00000 0.02318 D103 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D106 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D107 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D108 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13873 D109 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D115 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D116 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D120 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D121 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.762028D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7495 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7128 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3539 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4088 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4446 -DE/DX = 0.0 ! ! R9 R(5,21) 1.341 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2973 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3757 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3236 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5027 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0949 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3953 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3919 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4035 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4287 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4817 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5791 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8306 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5784 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9053 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0557 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6078 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5842 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6602 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9071 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9334 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1586 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3828 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7723 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1969 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4911 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4377 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3346 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2962 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9348 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8715 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9745 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8704 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8106 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0118 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2547 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7686 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6573 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5715 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1527 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4991 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1755 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7845 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.664 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5158 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6543 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5355 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.807 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2829 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2174 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4981 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1599 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8844 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9546 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7086 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.854 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4323 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3788 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9781 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6429 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4018 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6068 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9915 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4049 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6849 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9083 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0988 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8466 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0509 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5339 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4767 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9894 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7423 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3154 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9421 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8121 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6047 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5818 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7822 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2922 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9216 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7963 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7964 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.407 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7179 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4145 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8667 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6972 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4586 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.844 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0628 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9314 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0056 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9885 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9767 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2963 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.075 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2539 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.103 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.3809 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.9523 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.9696 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2017 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7755 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0267 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.1055 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6115 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.4224 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.4454 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.9394 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1936 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2724 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4874 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9785 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2481 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0992 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0458 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1904 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1292 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4602 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0287 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4618 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5551 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8647 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.4485 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1425 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.3923 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.077 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.486 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.9791 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1815 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.2275 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.7623 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.9401 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.2926 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.188 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.1982 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.5691 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.3263 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6908 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.9235 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.1811 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0063 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3923 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.3797 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.2217 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.5966 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.802 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9371 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2883 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1938 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3111 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4635 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.558 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8465 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9281 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9774 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.7524 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.5462 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.1688 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.5326 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.8044 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.897 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3713 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1617 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7928 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2598 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2912 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0909 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1434 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4745 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7133 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1471 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1713 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.689 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0507 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9624 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6609 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3521 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1773 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1117 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3458 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0568 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.9095 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.216 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.9529 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9216 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9619 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0413 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1025 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9007 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8555 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1477 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1316 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8651 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4118 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3284 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4632 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7966 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5091 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2862 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.369 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8357 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2458 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.882 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.024 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6122 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0591 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8135 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8511 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0215 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0716 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9121 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5666 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2739 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1644 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9952 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9622 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638983 2.626429 2 9 0 -3.561652 -1.007050 1.755024 3 9 0 -6.954964 -0.903886 -1.475113 4 8 0 -0.769902 0.271072 -1.207610 5 7 0 -2.133225 1.985800 0.761360 6 7 0 1.554915 -1.070615 0.258096 7 7 0 -1.851448 2.695580 -0.352807 8 7 0 -3.721119 3.485807 0.630746 9 7 0 8.609280 0.937856 -1.742064 10 6 0 -1.496751 -0.217845 -0.104317 11 6 0 -0.874031 -1.585066 0.303028 12 6 0 -1.376482 0.793107 1.064122 13 6 0 -2.971581 -0.418590 -0.466097 14 6 0 -0.802565 -2.538086 -0.891385 15 6 0 0.487892 -1.409695 0.913362 16 6 0 -3.934056 -0.797488 0.470316 17 6 0 -3.418294 -0.213260 -1.772517 18 6 0 2.654012 -0.966714 1.078906 19 6 0 -5.274722 -0.967029 0.163335 20 6 0 -4.753368 -0.372530 -2.132675 21 6 0 -3.254793 2.458962 1.323927 22 6 0 2.409502 -1.237988 2.402784 23 6 0 -5.661455 -0.746982 -1.152200 24 6 0 3.940793 -0.572510 0.493112 25 6 0 -2.832368 3.583625 -0.385412 26 6 0 5.137847 -0.647780 1.221900 27 6 0 3.979209 -0.104944 -0.829662 28 6 0 6.340127 -0.258922 0.653022 29 6 0 5.176231 0.285085 -1.410141 30 6 0 6.364368 0.211202 -0.668917 31 6 0 7.601666 0.611545 -1.260583 32 1 0 -1.533388 -2.010646 1.066522 33 1 0 -0.325149 1.061989 1.190495 34 1 0 -1.757292 0.384006 1.998546 35 1 0 -0.132287 -2.136755 -1.652875 36 1 0 -1.793753 -2.675052 -1.331703 37 1 0 -0.426232 -3.513787 -0.573193 38 1 0 -0.982266 1.221374 -1.282208 39 1 0 -2.686458 0.073377 -2.519576 40 1 0 -5.988974 -1.257790 0.924927 41 1 0 -5.090590 -0.211195 -3.150812 42 1 0 -3.680022 2.036092 2.223057 43 1 0 3.092597 -1.213879 3.240481 44 1 0 -2.898016 4.326875 -1.167861 45 1 0 5.136316 -1.024437 2.239791 46 1 0 3.052998 -0.050284 -1.391655 47 1 0 7.262519 -0.321417 1.221388 48 1 0 5.199171 0.648670 -2.432515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548274 4.266693 6.301356 0.000000 5 N 4.998456 3.461925 6.049898 2.945468 0.000000 6 N 2.562217 5.331425 8.686188 3.058298 4.816359 7 N 5.872017 4.590993 6.345203 2.789027 1.350760 8 N 7.093721 4.634133 5.844810 4.735373 2.188262 9 N 9.345862 12.811865 15.675107 9.418031 11.080015 10 C 3.816625 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108971 6.372091 2.395437 3.814016 12 C 3.594116 2.914254 6.359793 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423400 2.826762 14 C 3.952594 4.118266 6.392446 2.827089 4.996775 15 C 1.749533 4.155638 7.833056 2.984215 4.292172 16 C 5.233074 1.353911 3.594705 3.737530 3.327821 17 C 6.231867 3.618591 3.615722 2.750942 3.592743 18 C 2.537025 6.252459 9.942806 4.299239 5.633454 19 C 6.551981 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882436 3.506172 5.730152 4.167760 1.340999 22 C 1.712832 6.010624 10.141151 5.041906 5.807189 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620231 11.077060 5.078851 6.596256 25 C 7.017643 5.117384 6.190396 3.987830 2.087327 26 C 4.703867 8.723221 12.392560 6.453549 7.747020 27 C 4.966417 8.022405 10.982307 4.778942 6.653150 28 C 6.078150 9.990963 13.479777 7.368538 8.766310 29 C 6.285278 9.382882 12.189495 5.949598 7.812553 30 C 6.760078 10.290069 13.390220 7.154830 8.797953 31 C 8.184799 11.676189 14.636873 8.378656 10.037177 32 H 2.797878 2.365395 6.089196 3.310714 4.052716 33 H 3.245506 3.882598 7.411112 2.564033 2.075264 34 H 3.289413 2.291300 6.382850 3.356655 2.058567 35 H 4.399459 4.964933 6.935452 2.530305 5.179550 36 H 4.822718 3.928814 5.458544 3.121429 5.120517 37 H 3.893339 4.640602 7.088680 3.853018 5.911033 38 H 5.147070 4.565510 6.342482 0.976595 2.466824 39 H 6.425510 4.495052 4.501787 2.330993 3.837704 40 H 6.969963 2.577562 2.611241 5.841562 5.041273 41 H 8.344876 5.199833 2.600707 4.762033 5.373815 42 H 5.777280 3.081197 5.748494 4.832553 2.128772 43 H 2.449855 6.821173 11.103442 6.075318 6.610083 44 H 7.960181 6.118368 6.626771 4.580392 3.128487 45 H 4.436770 8.711484 12.649668 6.960340 8.005842 46 H 4.891805 7.387191 10.044646 3.840795 5.973107 47 H 6.782422 10.858984 14.482653 8.412542 9.685808 48 H 7.109024 9.850325 12.290242 6.105145 8.108808 6 7 8 9 10 6 N 0.000000 7 N 5.114757 0.000000 8 N 6.981145 2.255550 0.000000 9 N 7.602544 10.697966 12.812534 0.000000 10 C 3.189236 2.945437 4.382370 10.302899 0.000000 11 C 2.483235 4.439526 5.824694 10.024007 1.556600 12 C 3.565982 2.419232 3.596633 10.373576 1.549755 13 C 4.630200 3.311433 4.124219 11.729637 1.531766 14 C 3.005410 5.364838 6.864556 10.069194 2.546545 15 C 1.297261 4.891725 6.462320 8.861108 2.528830 16 C 5.499858 4.149255 4.291584 12.854623 2.570340 17 C 5.439784 3.596099 4.421591 12.082572 2.544649 18 C 1.375696 5.980081 7.788972 6.859335 4.380600 19 C 6.831079 5.039832 4.739187 14.143007 3.860826 20 C 6.782148 4.582834 4.856829 13.432426 3.839755 21 C 6.060296 2.199273 1.323771 12.347886 3.506549 22 C 2.314740 6.420431 7.939703 7.768611 4.752374 23 C 7.360004 5.196769 4.986010 14.381950 4.326985 24 C 2.448623 6.704182 8.671435 5.391845 5.481751 25 C 6.428398 1.323590 1.353523 11.821672 4.039067 26 C 3.734315 7.906200 9.793737 4.832201 6.779497 27 C 2.827179 6.485900 8.620983 4.832956 5.524945 28 C 4.869607 8.765996 10.735556 3.509668 7.873494 29 C 4.211279 7.504447 9.673297 3.510286 6.818123 30 C 5.062929 8.589046 10.683128 2.592161 7.893038 31 C 6.457495 9.722583 11.834017 1.163439 9.209019 32 H 3.327886 4.925873 5.931868 10.929572 2.141575 33 H 2.991991 2.716614 4.209611 9.404220 2.164986 34 H 4.014449 3.298652 3.917737 11.034706 2.202757 35 H 2.763171 5.291233 7.050379 9.266940 2.818157 36 H 4.039215 5.459419 6.747009 11.020191 2.762708 37 H 3.253471 6.374641 7.829436 10.140210 3.497012 38 H 3.750071 1.947446 4.035885 9.606748 1.929630 39 H 5.197444 3.502582 4.758122 11.355420 2.708079 40 H 7.575616 5.863519 5.266063 15.001424 4.724500 41 H 7.518111 5.173994 5.462916 13.819962 4.711354 42 H 6.396660 3.227024 2.153791 12.959755 3.906862 43 H 3.358513 7.255286 8.678969 7.738831 5.765577 44 H 7.141068 2.102556 2.149391 12.009706 4.873310 45 H 4.093371 8.330003 10.069036 5.636244 7.081173 46 H 2.450920 5.715992 7.904600 5.654333 4.731335 47 H 5.836607 9.728554 11.639765 3.490212 8.859629 48 H 4.845197 7.630613 9.849085 3.491304 7.141899 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520738 0.000000 14 C 1.529699 3.905156 3.062313 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832773 4.486058 17 C 3.558513 3.637072 1.395867 3.608774 4.889140 18 C 3.664892 4.397962 5.859588 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856011 5.828053 20 C 4.738370 4.793911 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398403 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064084 2.795353 5.185064 6.520751 24 C 4.923812 5.519454 6.980307 5.317872 3.577711 25 C 5.569955 3.465219 4.005448 6.469270 6.135485 26 C 6.153495 6.673645 8.286415 6.582380 4.722054 27 C 5.198816 5.751204 6.967355 5.365572 4.114584 28 C 7.343380 7.798835 9.380076 7.654922 5.969984 29 C 6.560342 7.022686 8.232449 6.632150 5.500133 30 C 7.521016 7.953792 9.359366 7.679389 6.297927 31 C 8.894235 9.276010 10.652978 8.982627 7.708257 32 H 1.094894 2.808142 2.636657 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862363 4.219221 3.071780 35 H 2.163354 4.184996 3.524503 1.090966 2.738395 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417454 2.704236 3.783990 3.728862 39 H 3.741981 3.882904 2.130751 3.608295 4.905207 40 H 5.162995 5.049816 3.426932 5.642427 6.478657 41 H 5.621023 5.706916 3.426500 5.376485 7.005238 42 H 4.967180 2.862593 3.709299 6.237196 5.564194 43 H 4.949803 5.360709 7.151606 5.830792 3.498331 44 H 6.419586 4.447958 4.797638 7.182970 6.978832 45 H 6.339529 6.863104 8.568948 6.882275 4.849298 46 H 4.544124 5.134437 6.106379 4.615712 3.706868 47 H 8.285146 8.712017 10.372746 8.626878 6.868392 48 H 7.025422 7.448929 8.471542 6.967878 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618283 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434315 4.093344 6.834418 4.143006 4.712873 22 C 6.645992 7.241990 1.373327 8.008486 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878095 7.708326 1.467772 9.229849 9.084227 25 C 4.597841 4.084569 7.276687 5.193714 4.732265 26 C 9.104214 9.075400 2.508306 10.471106 10.448209 27 C 8.049182 7.458134 2.478190 9.346897 8.833309 28 C 10.289912 10.055452 3.777537 11.646713 11.438472 29 C 9.365117 8.616585 3.758183 10.642652 9.977547 30 C 10.410229 9.853862 4.267214 11.728141 11.228864 31 C 11.749650 11.062635 5.695909 13.050701 12.424806 32 H 2.755072 3.852740 4.315585 3.987789 4.825614 33 H 4.123169 4.469144 3.606035 5.447039 5.719303 34 H 2.910278 4.163721 4.704230 4.191134 5.159051 35 H 4.555769 3.809461 4.073707 5.577770 4.969617 36 H 3.369483 2.982259 5.339670 4.155674 3.834382 37 H 4.557633 4.613490 4.324919 5.525966 5.569882 38 H 3.982488 2.869288 4.856450 5.030296 4.181511 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649257 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341528 4.592678 7.102529 3.975456 5.091751 43 H 7.564460 8.277868 2.219426 8.918620 9.546614 44 H 5.478696 4.609678 7.993439 5.953674 5.143696 45 H 9.244144 9.483564 2.740952 10.616246 10.832788 46 H 7.269400 6.484539 2.665090 8.521111 7.848076 47 H 11.231832 11.093013 4.655647 12.598361 12.475331 48 H 9.691937 8.685575 4.627891 10.911065 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711826 8.832856 0.000000 24 C 7.852167 2.536643 9.743749 0.000000 25 C 2.089294 7.648477 5.229326 7.995059 0.000000 26 C 8.949785 3.030957 11.057626 1.403473 9.165837 27 C 7.971345 3.767822 9.667401 1.403505 7.758897 28 C 9.994973 4.412488 12.146398 2.425018 9.998909 29 C 9.125954 4.951054 10.889772 2.425727 8.721703 30 C 10.077307 5.213106 12.073612 2.799685 9.799672 31 C 11.311734 6.618126 13.332956 4.228407 10.884312 32 H 4.796550 4.234263 4.853916 5.688910 5.923794 33 H 3.248407 3.773309 6.102192 4.621276 3.889509 34 H 2.646330 4.489593 5.142842 5.970714 4.132385 35 H 6.303333 4.869994 5.723097 4.862314 6.451329 36 H 5.961972 5.803352 4.325366 6.374610 6.414454 37 H 6.875576 4.698626 5.949623 5.372059 7.496533 38 H 3.672593 5.579581 5.078005 5.532295 3.131669 39 H 4.559225 7.205423 3.375397 7.308483 4.110692 40 H 4.631327 8.527535 2.163943 9.962748 5.926251 41 H 5.524778 9.388723 2.146486 9.745492 5.210342 42 H 1.080774 6.916228 4.802492 8.238588 3.149204 43 H 7.579730 1.081174 9.805461 2.945984 8.442059 44 H 3.134549 8.478618 5.777618 8.575087 1.081183 45 H 9.131461 2.740016 11.321415 2.164348 9.572140 46 H 7.311561 4.027716 8.745537 2.147847 6.989660 47 H 10.879102 5.078147 13.147020 3.409883 10.942482 48 H 9.426426 5.892525 11.024529 3.410878 8.792622 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717395 3.717693 2.451750 2.451872 1.428722 32 H 6.810795 6.133184 8.076619 7.511540 8.385876 33 H 5.724389 4.895944 6.816127 6.134499 6.995063 34 H 7.015034 6.414459 8.233589 7.726750 8.550239 35 H 6.185118 4.659435 7.122890 5.839913 6.977650 36 H 7.660143 6.339132 8.714174 7.572928 8.678980 37 H 6.511170 5.576191 7.607981 6.820521 7.745771 38 H 6.871686 5.155594 7.717113 6.230577 7.441076 39 H 8.702785 6.878861 9.573664 7.943397 9.239123 40 H 11.147486 10.186870 12.372486 11.510639 12.542063 41 H 11.132481 9.362707 12.047104 10.425155 11.728354 42 H 9.271478 8.518624 10.398821 9.731360 10.610538 43 H 2.928854 4.310671 4.260673 5.311940 5.293272 44 H 9.748500 8.188506 10.473225 9.032621 10.147881 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309337 3.303983 0.000000 34 H 9.912809 2.579372 1.778662 0.000000 35 H 8.217120 3.061716 4.284147 4.725225 0.000000 36 H 9.953928 2.502140 4.741704 4.522137 1.775778 37 H 9.051962 2.484732 4.904951 4.855754 1.774354 38 H 8.605594 4.033141 2.563487 3.473499 3.483804 39 H 10.378834 4.304976 4.507523 4.623123 3.487068 40 H 13.891593 4.520961 6.126240 4.664256 6.458981 41 H 12.858586 5.803241 6.570949 6.162875 5.525972 42 H 11.892921 4.724585 3.642833 2.544933 6.709838 43 H 6.627476 5.173073 4.589446 5.255194 5.932665 44 H 11.138025 6.857030 4.779223 5.183976 7.047199 45 H 4.583340 6.843546 5.939848 7.040152 6.644417 46 H 4.598432 5.560629 4.395057 5.900929 3.816757 47 H 2.673129 8.957984 7.712813 9.080671 8.138795 48 H 2.673348 8.040061 6.619301 8.252074 6.065547 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124392 4.665273 2.398594 0.000000 40 H 4.969999 6.186921 6.007065 4.954111 0.000000 41 H 4.499876 6.269566 4.735215 2.501857 4.302801 42 H 6.195902 7.014793 4.497614 5.228000 4.226826 43 H 6.849548 5.675901 6.556652 8.260313 9.372228 44 H 7.090362 8.242532 3.650659 4.468125 6.717311 45 H 7.969063 6.712055 7.408454 9.222395 11.205151 46 H 5.512168 4.977025 4.232310 5.850543 9.411795 47 H 9.699172 8.516375 8.753552 10.636392 13.287843 48 H 7.820479 7.240738 6.313585 7.907066 11.835607 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431613 7.580623 0.000000 44 H 5.416047 4.166238 9.274745 0.000000 45 H 11.589201 9.332467 2.283430 10.237145 0.000000 46 H 8.332980 7.921658 4.776212 7.390817 4.298440 47 H 13.104487 11.238345 4.718206 11.425918 2.460106 48 H 10.350579 10.121233 6.331637 8.982927 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01148 -24.77716 -24.76576 -19.19584 -14.47525 Alpha occ. eigenvalues -- -14.41172 -14.38064 -14.37755 -14.37410 -10.31626 Alpha occ. eigenvalues -- -10.31241 -10.30063 -10.29057 -10.28818 -10.27056 Alpha occ. eigenvalues -- -10.26843 -10.26405 -10.26400 -10.26315 -10.25570 Alpha occ. eigenvalues -- -10.24974 -10.24381 -10.24258 -10.24154 -10.23825 Alpha occ. eigenvalues -- -10.23502 -10.23460 -10.23362 -10.23059 -10.22800 Alpha occ. eigenvalues -- -10.20330 -8.02792 -5.97433 -5.97070 -5.96806 Alpha occ. eigenvalues -- -1.26184 -1.25378 -1.12180 -1.05924 -1.00054 Alpha occ. eigenvalues -- -0.93936 -0.93259 -0.89985 -0.89857 -0.87673 Alpha occ. eigenvalues -- -0.84635 -0.82874 -0.81797 -0.79089 -0.78411 Alpha occ. eigenvalues -- -0.78320 -0.76396 -0.74678 -0.69050 -0.67437 Alpha occ. eigenvalues -- -0.65691 -0.65567 -0.65379 -0.64220 -0.62294 Alpha occ. eigenvalues -- -0.61579 -0.60412 -0.58203 -0.57426 -0.56210 Alpha occ. eigenvalues -- -0.55680 -0.55246 -0.53459 -0.53187 -0.51313 Alpha occ. eigenvalues -- -0.50944 -0.49874 -0.49185 -0.48806 -0.48090 Alpha occ. eigenvalues -- -0.47821 -0.46975 -0.46294 -0.45969 -0.45390 Alpha occ. eigenvalues -- -0.44954 -0.44724 -0.44526 -0.44284 -0.43641 Alpha occ. eigenvalues -- -0.42619 -0.41641 -0.41351 -0.40371 -0.40193 Alpha occ. eigenvalues -- -0.38827 -0.38600 -0.38214 -0.37758 -0.37475 Alpha occ. eigenvalues -- -0.37261 -0.37115 -0.36888 -0.36411 -0.35798 Alpha occ. eigenvalues -- -0.34606 -0.33832 -0.31580 -0.30927 -0.30441 Alpha occ. eigenvalues -- -0.30130 -0.29383 -0.28740 -0.28305 -0.28140 Alpha occ. eigenvalues -- -0.27355 -0.25975 -0.23893 Alpha virt. eigenvalues -- -0.06603 -0.03158 -0.01770 -0.01584 -0.00731 Alpha virt. eigenvalues -- -0.00353 0.01357 0.03232 0.03644 0.04253 Alpha virt. eigenvalues -- 0.08175 0.08858 0.10153 0.10670 0.10865 Alpha virt. eigenvalues -- 0.12469 0.12892 0.13203 0.13854 0.14530 Alpha virt. eigenvalues -- 0.14887 0.15326 0.15565 0.15775 0.16781 Alpha virt. eigenvalues -- 0.17308 0.17536 0.17596 0.18115 0.18448 Alpha virt. eigenvalues -- 0.18926 0.19932 0.20316 0.20858 0.21261 Alpha virt. eigenvalues -- 0.21773 0.22177 0.22574 0.23614 0.24452 Alpha virt. eigenvalues -- 0.25152 0.25351 0.26078 0.26980 0.27488 Alpha virt. eigenvalues -- 0.29035 0.30151 0.30361 0.30677 0.32327 Alpha virt. eigenvalues -- 0.33044 0.33621 0.34316 0.35441 0.36777 Alpha virt. eigenvalues -- 0.37849 0.38214 0.39002 0.39978 0.40555 Alpha virt. eigenvalues -- 0.43566 0.43726 0.44211 0.45331 0.48321 Alpha virt. eigenvalues -- 0.48811 0.50008 0.50404 0.51006 0.51882 Alpha virt. eigenvalues -- 0.51931 0.52147 0.52520 0.53435 0.54149 Alpha virt. eigenvalues -- 0.54220 0.54565 0.54890 0.55403 0.56302 Alpha virt. eigenvalues -- 0.56662 0.57572 0.57807 0.58418 0.58544 Alpha virt. eigenvalues -- 0.58615 0.59233 0.59551 0.59944 0.60376 Alpha virt. eigenvalues -- 0.61241 0.61394 0.62129 0.62259 0.63357 Alpha virt. eigenvalues -- 0.63824 0.64630 0.65255 0.65751 0.65904 Alpha virt. eigenvalues -- 0.65929 0.66399 0.66594 0.67234 0.67970 Alpha virt. eigenvalues -- 0.68902 0.70162 0.71253 0.72118 0.72837 Alpha virt. eigenvalues -- 0.72952 0.74029 0.74803 0.75009 0.76311 Alpha virt. eigenvalues -- 0.76950 0.77418 0.78421 0.78724 0.79076 Alpha virt. eigenvalues -- 0.79274 0.79832 0.80168 0.80933 0.81332 Alpha virt. eigenvalues -- 0.82076 0.82597 0.82871 0.83163 0.83828 Alpha virt. eigenvalues -- 0.84208 0.84484 0.84850 0.85923 0.86400 Alpha virt. eigenvalues -- 0.87055 0.87288 0.88243 0.88444 0.88704 Alpha virt. eigenvalues -- 0.88949 0.89747 0.90496 0.90593 0.91481 Alpha virt. eigenvalues -- 0.92193 0.93470 0.93798 0.95041 0.95702 Alpha virt. eigenvalues -- 0.95850 0.96894 0.98148 0.98345 0.98966 Alpha virt. eigenvalues -- 0.99953 1.00137 1.00792 1.02031 1.02699 Alpha virt. eigenvalues -- 1.04187 1.04749 1.05450 1.07365 1.09150 Alpha virt. eigenvalues -- 1.09780 1.11768 1.12689 1.13274 1.14059 Alpha virt. eigenvalues -- 1.15305 1.16065 1.16767 1.17136 1.17937 Alpha virt. eigenvalues -- 1.19141 1.19667 1.21204 1.21881 1.22239 Alpha virt. eigenvalues -- 1.23193 1.23538 1.24399 1.25405 1.27172 Alpha virt. eigenvalues -- 1.28030 1.28697 1.29558 1.30964 1.31504 Alpha virt. eigenvalues -- 1.32179 1.32664 1.34379 1.35081 1.36059 Alpha virt. eigenvalues -- 1.36703 1.37012 1.37296 1.37800 1.38160 Alpha virt. eigenvalues -- 1.38400 1.39128 1.39556 1.40125 1.41698 Alpha virt. eigenvalues -- 1.42952 1.43286 1.43420 1.44755 1.45412 Alpha virt. eigenvalues -- 1.46136 1.47645 1.48560 1.49289 1.50222 Alpha virt. eigenvalues -- 1.51544 1.52143 1.52225 1.53441 1.54390 Alpha virt. eigenvalues -- 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18 C -0.000066 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000141 0.363535 0.005277 -0.000024 20 C 0.000002 -0.000069 -0.027739 0.005126 0.373843 0.000008 21 C 0.000000 0.001230 -0.000001 0.000003 0.000000 0.392125 22 C -0.000051 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002873 -0.028929 -0.034831 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000492 0.000038 -0.000000 0.000000 0.005452 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004165 -0.000183 -0.000018 0.000004 0.000000 -0.000007 33 H 0.000000 0.000475 -0.000020 -0.000000 -0.000000 -0.000063 34 H -0.000008 0.000100 -0.000037 -0.000001 -0.000000 0.001610 35 H -0.026863 -0.000150 0.000061 0.000000 -0.000000 0.000000 36 H -0.026465 -0.000051 0.000010 -0.000001 -0.000003 0.000000 37 H 0.554709 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.347971 -0.000287 -0.000000 0.000001 -0.000020 39 H 0.000007 -0.000287 0.520818 0.000010 -0.004272 0.000000 40 H 0.000000 -0.000000 0.000010 0.507618 -0.000107 0.000015 41 H 0.000000 0.000001 -0.004272 -0.000107 0.521485 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000015 -0.000000 0.467764 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000003 -0.000000 -0.000000 -0.000100 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029080 0.000000 -0.000041 0.000119 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000541 -0.000000 -0.000000 5 N 0.000000 0.005011 0.000000 -0.000000 0.000000 0.000000 6 N 0.003893 -0.000000 0.000010 0.016565 0.000001 -0.000003 7 N 0.000000 -0.047281 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040049 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000539 0.000528 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000137 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000002 -0.000000 -0.000000 15 C 0.002427 -0.000000 -0.000000 -0.000411 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000019 -0.000000 0.000000 0.000000 0.000000 18 C -0.005723 0.000000 -0.010165 -0.010880 -0.000163 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005961 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363810 -0.000000 0.004602 0.000657 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005560 0.000000 -0.034331 -0.040306 0.002616 0.002832 25 C 0.000000 0.404278 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002416 -0.000000 0.374111 0.004527 -0.027720 0.000452 27 C -0.000180 0.000000 0.004551 0.375717 0.000514 -0.027999 28 C 0.000070 -0.000000 -0.032260 0.000413 0.379729 0.003847 29 C 0.000002 -0.000000 0.000479 -0.034033 0.003774 0.380506 30 C 0.000000 0.000000 0.003395 0.003592 -0.039202 -0.040175 31 C 0.000000 0.000000 -0.000197 -0.000181 -0.005279 -0.005445 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000025 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000169 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464500 -0.000000 0.002124 -0.000009 -0.000001 0.000000 44 H -0.000000 0.497683 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002124 -0.000000 0.534017 -0.000128 -0.004172 0.000015 46 H -0.000009 -0.000000 -0.000128 0.520205 0.000014 -0.004172 47 H -0.000001 0.000000 -0.004172 0.000014 0.517418 -0.000128 48 H 0.000000 0.000000 0.000015 -0.004172 -0.000128 0.518474 Mulliken charges: 1 1 S 0.305625 2 F -0.301687 3 F -0.297697 4 O -0.578738 5 N -0.281848 6 N -0.462013 7 N -0.326795 8 N -0.511815 9 N -0.536138 10 C 0.217357 11 C -0.150957 12 C -0.119775 13 C -0.012298 14 C -0.382177 15 C 0.036531 16 C 0.340188 17 C -0.150148 18 C 0.254024 19 C -0.240654 20 C -0.191054 21 C 0.272897 22 C -0.391655 23 C 0.361590 24 C 0.054354 25 C 0.208773 26 C -0.156753 27 C -0.146601 28 C -0.117570 29 C -0.111801 30 C 0.039186 31 C 0.279203 32 H 0.163626 33 H 0.198279 34 H 0.183914 35 H 0.163124 36 H 0.144312 37 H 0.145389 38 H 0.349430 39 H 0.162522 40 H 0.179279 41 H 0.165976 42 H 0.197512 43 H 0.201350 44 H 0.174626 45 H 0.157992 46 H 0.167638 47 H 0.172057 48 H 0.171422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305625 2 F -0.301687 3 F -0.297697 4 O -0.229307 5 N -0.281848 6 N -0.462013 7 N -0.326795 8 N -0.511815 9 N -0.536138 10 C 0.217357 11 C 0.012668 12 C 0.262417 13 C -0.012298 14 C 0.070648 15 C 0.036531 16 C 0.340188 17 C 0.012374 18 C 0.254024 19 C -0.061375 20 C -0.025077 21 C 0.470409 22 C -0.190305 23 C 0.361590 24 C 0.054354 25 C 0.383399 26 C 0.001239 27 C 0.021037 28 C 0.054487 29 C 0.059621 30 C 0.039186 31 C 0.279203 Electronic spatial extent (au): = 17218.9730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1713 Y= -3.1548 Z= 5.3744 Tot= 8.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.6876 YY= -189.1678 ZZ= -165.3855 XY= -4.1350 XZ= 26.3435 YZ= -5.8886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9406 YY= 12.5792 ZZ= 36.3615 XY= -4.1350 XZ= 26.3435 YZ= -5.8886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.3468 YYY= 15.8008 ZZZ= -36.9017 XYY= 8.2094 XXY= -144.7992 XXZ= 232.8017 XZZ= -32.8020 YZZ= 15.5329 YYZ= -34.0967 XYZ= 23.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25318.9210 YYYY= -2721.7852 ZZZZ= -1970.9194 XXXY= -546.8745 XXXZ= 1727.3040 YYYX= 409.9902 YYYZ= 82.9215 ZZZX= 77.1511 ZZZY= 162.0162 XXYY= -3820.8869 XXZZ= -3403.5519 YYZZ= -782.7461 XXYZ= 92.4898 YYXZ= 59.7154 ZZXY= -21.5714 N-N= 3.111570865639D+03 E-N=-1.042327829896D+04 KE= 1.781279742076D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\07-Jun-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0.7593562 324,-1.6389832765,2.6264288471\F,-3.5616520823,-1.0070498585,1.7550239 85\F,-6.9549643721,-0.9038861239,-1.4751134417\O,-0.7699017882,0.27107 17604,-1.2076101241\N,-2.1332245537,1.985799692,0.7613597166\N,1.55491 46836,-1.0706149157,0.2580960616\N,-1.8514483581,2.6955798726,-0.35280 72685\N,-3.7211194108,3.4858066144,0.6307457412\N,8.6092803845,0.93785 56043,-1.7420638097\C,-1.4967509983,-0.2178448991,-0.1043169635\C,-0.8 740308246,-1.5850656218,0.3030282518\C,-1.3764821006,0.7931071715,1.06 41224219\C,-2.9715809057,-0.4185901498,-0.4660971598\C,-0.8025651361,- 2.5380861435,-0.8913853694\C,0.4878918021,-1.4096945052,0.9133615085\C ,-3.9340564485,-0.7974881901,0.4703161573\C,-3.4182941643,-0.213260192 6,-1.7725168488\C,2.6540123234,-0.9667135106,1.078906384\C,-5.27472180 42,-0.9670289155,0.1633354611\C,-4.7533678748,-0.3725299106,-2.1326749 213\C,-3.2547927804,2.4589618431,1.3239268275\C,2.4095018749,-1.237988 3748,2.4027841881\C,-5.661454568,-0.7469821825,-1.1522000678\C,3.94079 28293,-0.5725101474,0.4931122553\C,-2.8323682685,3.5836248879,-0.38541 21732\C,5.1378468904,-0.6477799018,1.2218996733\C,3.9792094427,-0.1049 437919,-0.8296620301\C,6.3401270808,-0.2589216512,0.653022109\C,5.1762 311729,0.2850850573,-1.4101407049\C,6.3643684977,0.2112020447,-0.66891 68628\C,7.6016658799,0.6115449727,-1.2605827044\H,-1.5333884343,-2.010 6464038,1.0665216628\H,-0.3251493457,1.0619892244,1.1904950677\H,-1.75 72917866,0.3840056292,1.9985459567\H,-0.1322865852,-2.1367547875,-1.65 28748286\H,-1.7937529495,-2.6750521217,-1.3317029898\H,-0.4262320242,- 3.5137868739,-0.5731933581\H,-0.9822658146,1.2213743229,-1.2822078095\ H,-2.6864583883,0.0733765387,-2.5195759852\H,-5.9889741747,-1.25778990 39,0.9249267413\H,-5.0905900539,-0.2111954227,-3.1508117826\H,-3.68002 21549,2.0360918711,2.2230566008\H,3.0925974933,-1.2138788934,3.2404809 66\H,-2.8980161772,4.3268754422,-1.1678607372\H,5.1363159652,-1.024436 8861,2.2397913908\H,3.0529980742,-0.0502836863,-1.3916549445\H,7.26251 91641,-0.3214165138,1.2213879948\H,5.1991705372,0.6486702066,-2.432515 0848\\Version=ES64L-G16RevA.03\HF=-1794.2609796\RMSD=1.438e-09\RMSF=1. 288e-06\Dipole=-2.0345456,-1.2411929,2.1144644\Quadrupole=-36.3861524, 9.3522921,27.0338603,-3.0742426,19.5857429,-4.378058\PG=C01 [X(C22H17F 2N5O1S1)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 7 hours 16 minutes 37.5 seconds. Elapsed time: 0 days 1 hours 49 minutes 17.7 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 03:21:39 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-71004.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7593562324,-1.6389832765,2.6264288471 F,0,-3.5616520823,-1.0070498585,1.755023985 F,0,-6.9549643721,-0.9038861239,-1.4751134417 O,0,-0.7699017882,0.2710717604,-1.2076101241 N,0,-2.1332245537,1.985799692,0.7613597166 N,0,1.5549146836,-1.0706149157,0.2580960616 N,0,-1.8514483581,2.6955798726,-0.3528072685 N,0,-3.7211194108,3.4858066144,0.6307457412 N,0,8.6092803845,0.9378556043,-1.7420638097 C,0,-1.4967509983,-0.2178448991,-0.1043169635 C,0,-0.8740308246,-1.5850656218,0.3030282518 C,0,-1.3764821006,0.7931071715,1.0641224219 C,0,-2.9715809057,-0.4185901498,-0.4660971598 C,0,-0.8025651361,-2.5380861435,-0.8913853694 C,0,0.4878918021,-1.4096945052,0.9133615085 C,0,-3.9340564485,-0.7974881901,0.4703161573 C,0,-3.4182941643,-0.2132601926,-1.7725168488 C,0,2.6540123234,-0.9667135106,1.078906384 C,0,-5.2747218042,-0.9670289155,0.1633354611 C,0,-4.7533678748,-0.3725299106,-2.1326749213 C,0,-3.2547927804,2.4589618431,1.3239268275 C,0,2.4095018749,-1.2379883748,2.4027841881 C,0,-5.661454568,-0.7469821825,-1.1522000678 C,0,3.9407928293,-0.5725101474,0.4931122553 C,0,-2.8323682685,3.5836248879,-0.3854121732 C,0,5.1378468904,-0.6477799018,1.2218996733 C,0,3.9792094427,-0.1049437919,-0.8296620301 C,0,6.3401270808,-0.2589216512,0.653022109 C,0,5.1762311729,0.2850850573,-1.4101407049 C,0,6.3643684977,0.2112020447,-0.6689168628 C,0,7.6016658799,0.6115449727,-1.2605827044 H,0,-1.5333884343,-2.0106464038,1.0665216628 H,0,-0.3251493457,1.0619892244,1.1904950677 H,0,-1.7572917866,0.3840056292,1.9985459567 H,0,-0.1322865852,-2.1367547875,-1.6528748286 H,0,-1.7937529495,-2.6750521217,-1.3317029898 H,0,-0.4262320242,-3.5137868739,-0.5731933581 H,0,-0.9822658146,1.2213743229,-1.2822078095 H,0,-2.6864583883,0.0733765387,-2.5195759852 H,0,-5.9889741747,-1.2577899039,0.9249267413 H,0,-5.0905900539,-0.2111954227,-3.1508117826 H,0,-3.6800221549,2.0360918711,2.2230566008 H,0,3.0925974933,-1.2138788934,3.240480966 H,0,-2.8980161772,4.3268754422,-1.1678607372 H,0,5.1363159652,-1.0244368861,2.2397913908 H,0,3.0529980742,-0.0502836863,-1.3916549445 H,0,7.2625191641,-0.3214165138,1.2213879948 H,0,5.1991705372,0.6486702066,-2.4325150848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7495 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7128 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3539 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3424 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4088 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9766 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3508 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4446 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.341 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2973 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3757 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3236 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3238 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3535 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1634 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5566 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5498 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5318 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5297 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5027 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0925 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0888 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3959 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3858 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3919 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0844 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3733 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4678 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3887 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3879 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0846 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0808 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0812 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4035 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4035 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0853 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3863 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0848 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4033 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0852 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4023 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0853 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4287 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4817 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.5791 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8306 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5784 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9053 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0557 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6078 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.5842 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.6602 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9071 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.9334 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1586 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3828 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 109.7723 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.1969 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.4911 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4377 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.3346 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2962 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9348 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 109.8715 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9745 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.8704 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.8106 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.0118 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2547 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7686 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6573 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.5715 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.1527 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.4991 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.1755 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.7845 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.664 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.5158 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.6543 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.5355 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.807 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2829 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.2174 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.4981 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.1599 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8844 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9546 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7086 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.854 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4323 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3788 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9781 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6429 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4018 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6068 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9915 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4049 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.6849 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9083 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.0988 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8466 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0509 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5339 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4767 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9894 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7423 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.3154 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.9421 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8121 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6047 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5818 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.7822 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2922 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.9216 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.7963 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7964 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.407 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.7179 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4145 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8667 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.6972 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.4586 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.844 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.0628 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9314 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0056 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9885 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9767 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.2963 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.075 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2539 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.103 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -163.3809 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -43.9523 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 76.9696 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.2017 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.7755 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.0267 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 61.1055 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.6115 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 111.4224 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -129.4454 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -10.9394 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.1936 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2724 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.4874 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 8.9785 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2481 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.0992 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0458 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.1904 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.1292 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4602 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0287 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4618 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.5551 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8647 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.4485 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.1425 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.3923 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.077 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.486 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 68.9791 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.1815 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.2275 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.7623 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 70.9401 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -48.2926 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -169.188 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -171.1982 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 69.5691 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -51.3263 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -50.6908 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -169.9235 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 69.1811 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0063 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3923 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 66.3797 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.2217 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.5966 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.802 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.9371 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2883 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1938 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.3111 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.4635 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.558 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8465 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9281 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9774 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 107.7524 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.5462 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -128.1688 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 52.5326 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -8.8044 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.897 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.3713 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.1617 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.7928 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2598 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.2912 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 1.0909 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1434 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4745 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.7133 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1471 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1713 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.689 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0507 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9624 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6609 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3521 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1773 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1117 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.3458 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0568 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.9095 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.216 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 10.9529 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.9216 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9619 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0413 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1025 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9007 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8555 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1477 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1316 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8651 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.4118 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.3284 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4632 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.7966 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.5091 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2862 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.369 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8357 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2458 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.882 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.024 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6122 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0591 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8135 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8511 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0215 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0716 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9121 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5666 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2739 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1644 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9952 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9622 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.1218 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759356 -1.638983 2.626429 2 9 0 -3.561652 -1.007050 1.755024 3 9 0 -6.954964 -0.903886 -1.475113 4 8 0 -0.769902 0.271072 -1.207610 5 7 0 -2.133225 1.985800 0.761360 6 7 0 1.554915 -1.070615 0.258096 7 7 0 -1.851448 2.695580 -0.352807 8 7 0 -3.721119 3.485807 0.630746 9 7 0 8.609280 0.937856 -1.742064 10 6 0 -1.496751 -0.217845 -0.104317 11 6 0 -0.874031 -1.585066 0.303028 12 6 0 -1.376482 0.793107 1.064122 13 6 0 -2.971581 -0.418590 -0.466097 14 6 0 -0.802565 -2.538086 -0.891385 15 6 0 0.487892 -1.409695 0.913362 16 6 0 -3.934056 -0.797488 0.470316 17 6 0 -3.418294 -0.213260 -1.772517 18 6 0 2.654012 -0.966714 1.078906 19 6 0 -5.274722 -0.967029 0.163335 20 6 0 -4.753368 -0.372530 -2.132675 21 6 0 -3.254793 2.458962 1.323927 22 6 0 2.409502 -1.237988 2.402784 23 6 0 -5.661455 -0.746982 -1.152200 24 6 0 3.940793 -0.572510 0.493112 25 6 0 -2.832368 3.583625 -0.385412 26 6 0 5.137847 -0.647780 1.221900 27 6 0 3.979209 -0.104944 -0.829662 28 6 0 6.340127 -0.258922 0.653022 29 6 0 5.176231 0.285085 -1.410141 30 6 0 6.364368 0.211202 -0.668917 31 6 0 7.601666 0.611545 -1.260583 32 1 0 -1.533388 -2.010646 1.066522 33 1 0 -0.325149 1.061989 1.190495 34 1 0 -1.757292 0.384006 1.998546 35 1 0 -0.132287 -2.136755 -1.652875 36 1 0 -1.793753 -2.675052 -1.331703 37 1 0 -0.426232 -3.513787 -0.573193 38 1 0 -0.982266 1.221374 -1.282208 39 1 0 -2.686458 0.073377 -2.519576 40 1 0 -5.988974 -1.257790 0.924927 41 1 0 -5.090590 -0.211195 -3.150812 42 1 0 -3.680022 2.036092 2.223057 43 1 0 3.092597 -1.213879 3.240481 44 1 0 -2.898016 4.326875 -1.167861 45 1 0 5.136316 -1.024437 2.239791 46 1 0 3.052998 -0.050284 -1.391655 47 1 0 7.262519 -0.321417 1.221388 48 1 0 5.199171 0.648670 -2.432515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453066 0.000000 3 F 8.767768 4.686043 0.000000 4 O 4.548274 4.266693 6.301356 0.000000 5 N 4.998456 3.461925 6.049898 2.945468 0.000000 6 N 2.562217 5.331425 8.686188 3.058298 4.816359 7 N 5.872017 4.590993 6.345203 2.789027 1.350760 8 N 7.093721 4.634133 5.844810 4.735373 2.188262 9 N 9.345862 12.811865 15.675107 9.418031 11.080015 10 C 3.816625 2.888565 5.669376 1.408760 2.451641 11 C 2.840607 3.108971 6.372091 2.395437 3.814016 12 C 3.594116 2.914254 6.359793 2.408574 1.444590 13 C 4.997296 2.372309 4.137749 2.423400 2.826762 14 C 3.952594 4.118266 6.392446 2.827089 4.996775 15 C 1.749533 4.155638 7.833056 2.984215 4.292172 16 C 5.233074 1.353911 3.594705 3.737530 3.327821 17 C 6.231867 3.618591 3.615722 2.750942 3.592743 18 C 2.537025 6.252459 9.942806 4.299239 5.633454 19 C 6.551981 2.338735 2.347705 4.868859 4.352681 20 C 7.392097 4.115459 2.358337 4.139803 4.560955 21 C 5.882436 3.506172 5.730152 4.167760 1.340999 22 C 1.712832 6.010624 10.141151 5.041906 5.807189 23 C 7.503367 3.595658 1.342408 4.996678 4.855740 24 C 3.976172 7.620231 11.077060 5.078851 6.596256 25 C 7.017643 5.117384 6.190396 3.987830 2.087327 26 C 4.703867 8.723221 12.392560 6.453549 7.747020 27 C 4.966417 8.022405 10.982307 4.778942 6.653150 28 C 6.078150 9.990963 13.479777 7.368538 8.766310 29 C 6.285278 9.382882 12.189495 5.949598 7.812553 30 C 6.760078 10.290069 13.390220 7.154830 8.797953 31 C 8.184799 11.676189 14.636873 8.378656 10.037177 32 H 2.797878 2.365395 6.089196 3.310714 4.052716 33 H 3.245506 3.882598 7.411112 2.564033 2.075264 34 H 3.289413 2.291300 6.382850 3.356655 2.058567 35 H 4.399459 4.964933 6.935452 2.530305 5.179550 36 H 4.822718 3.928814 5.458544 3.121429 5.120517 37 H 3.893339 4.640602 7.088680 3.853018 5.911033 38 H 5.147070 4.565510 6.342482 0.976595 2.466824 39 H 6.425510 4.495052 4.501787 2.330993 3.837704 40 H 6.969963 2.577562 2.611241 5.841562 5.041273 41 H 8.344876 5.199833 2.600707 4.762033 5.373815 42 H 5.777280 3.081197 5.748494 4.832553 2.128772 43 H 2.449855 6.821173 11.103442 6.075318 6.610083 44 H 7.960181 6.118368 6.626771 4.580392 3.128487 45 H 4.436770 8.711484 12.649668 6.960340 8.005842 46 H 4.891805 7.387191 10.044646 3.840795 5.973107 47 H 6.782422 10.858984 14.482653 8.412542 9.685808 48 H 7.109024 9.850325 12.290242 6.105145 8.108808 6 7 8 9 10 6 N 0.000000 7 N 5.114757 0.000000 8 N 6.981145 2.255550 0.000000 9 N 7.602544 10.697966 12.812534 0.000000 10 C 3.189236 2.945437 4.382370 10.302899 0.000000 11 C 2.483235 4.439526 5.824694 10.024007 1.556600 12 C 3.565982 2.419232 3.596633 10.373576 1.549755 13 C 4.630200 3.311433 4.124219 11.729637 1.531766 14 C 3.005410 5.364838 6.864556 10.069194 2.546545 15 C 1.297261 4.891725 6.462320 8.861108 2.528830 16 C 5.499858 4.149255 4.291584 12.854623 2.570340 17 C 5.439784 3.596099 4.421591 12.082572 2.544649 18 C 1.375696 5.980081 7.788972 6.859335 4.380600 19 C 6.831079 5.039832 4.739187 14.143007 3.860826 20 C 6.782148 4.582834 4.856829 13.432426 3.839755 21 C 6.060296 2.199273 1.323771 12.347886 3.506549 22 C 2.314740 6.420431 7.939703 7.768611 4.752374 23 C 7.360004 5.196769 4.986010 14.381950 4.326985 24 C 2.448623 6.704182 8.671435 5.391845 5.481751 25 C 6.428398 1.323590 1.353523 11.821672 4.039067 26 C 3.734315 7.906200 9.793737 4.832201 6.779497 27 C 2.827179 6.485900 8.620983 4.832956 5.524945 28 C 4.869607 8.765996 10.735556 3.509668 7.873494 29 C 4.211279 7.504447 9.673297 3.510286 6.818123 30 C 5.062929 8.589046 10.683128 2.592161 7.893038 31 C 6.457495 9.722583 11.834017 1.163439 9.209019 32 H 3.327886 4.925873 5.931868 10.929572 2.141575 33 H 2.991991 2.716614 4.209611 9.404220 2.164986 34 H 4.014449 3.298652 3.917737 11.034706 2.202757 35 H 2.763171 5.291233 7.050379 9.266940 2.818157 36 H 4.039215 5.459419 6.747009 11.020191 2.762708 37 H 3.253471 6.374641 7.829436 10.140210 3.497012 38 H 3.750071 1.947446 4.035885 9.606748 1.929630 39 H 5.197444 3.502582 4.758122 11.355420 2.708079 40 H 7.575616 5.863519 5.266063 15.001424 4.724500 41 H 7.518111 5.173994 5.462916 13.819962 4.711354 42 H 6.396660 3.227024 2.153791 12.959755 3.906862 43 H 3.358513 7.255286 8.678969 7.738831 5.765577 44 H 7.141068 2.102556 2.149391 12.009706 4.873310 45 H 4.093371 8.330003 10.069036 5.636244 7.081173 46 H 2.450920 5.715992 7.904600 5.654333 4.731335 47 H 5.836607 9.728554 11.639765 3.490212 8.859629 48 H 4.845197 7.630613 9.849085 3.491304 7.141899 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.520305 2.520738 0.000000 14 C 1.529699 3.905156 3.062313 0.000000 15 C 1.502696 2.889802 3.853978 2.489108 0.000000 16 C 3.164178 3.069819 1.395275 3.832773 4.486058 17 C 3.558513 3.637072 1.395867 3.608774 4.889140 18 C 3.664892 4.397962 5.859588 4.277755 2.217141 19 C 4.446073 4.371015 2.449781 4.856011 5.828053 20 C 4.738370 4.793911 2.440157 4.673251 6.150191 21 C 4.802543 2.524009 3.400691 5.990953 5.398403 22 C 3.912930 4.500115 6.152881 4.781128 2.437303 23 C 5.073411 5.064084 2.795353 5.185064 6.520751 24 C 4.923812 5.519454 6.980307 5.317872 3.577711 25 C 5.569955 3.465219 4.005448 6.469270 6.135485 26 C 6.153495 6.673645 8.286415 6.582380 4.722054 27 C 5.198816 5.751204 6.967355 5.365572 4.114584 28 C 7.343380 7.798835 9.380076 7.654922 5.969984 29 C 6.560342 7.022686 8.232449 6.632150 5.500133 30 C 7.521016 7.953792 9.359366 7.679389 6.297927 31 C 8.894235 9.276010 10.652978 8.982627 7.708257 32 H 1.094894 2.808142 2.636657 2.155388 2.114279 33 H 2.845306 1.092505 3.455432 4.186012 2.616689 34 H 2.744480 1.088819 2.862363 4.219221 3.071780 35 H 2.163354 4.184996 3.524503 1.090966 2.738395 36 H 2.169402 4.235826 2.688526 1.093203 3.441998 37 H 2.165238 4.704584 4.008804 1.093099 2.733619 38 H 3.225026 2.417454 2.704236 3.783990 3.728862 39 H 3.741981 3.882904 2.130751 3.608295 4.905207 40 H 5.162995 5.049816 3.426932 5.642427 6.478657 41 H 5.621023 5.706916 3.426500 5.376485 7.005238 42 H 4.967180 2.862593 3.709299 6.237196 5.564194 43 H 4.949803 5.360709 7.151606 5.830792 3.498331 44 H 6.419586 4.447958 4.797638 7.182970 6.978832 45 H 6.339529 6.863104 8.568948 6.882275 4.849298 46 H 4.544124 5.134437 6.106379 4.615712 3.706868 47 H 8.285146 8.712017 10.372746 8.626878 6.868392 48 H 7.025422 7.448929 8.471542 6.967878 6.134159 16 17 18 19 20 16 C 0.000000 17 C 2.374370 0.000000 18 C 6.618283 6.750645 0.000000 19 C 1.385772 2.786039 7.981422 0.000000 20 C 2.761779 1.391942 8.095467 2.428354 0.000000 21 C 3.434315 4.093344 6.834418 4.143006 4.712873 22 C 6.645992 7.241990 1.373327 8.008486 8.522095 23 C 2.370446 2.387765 8.612381 1.388746 1.387864 24 C 7.878095 7.708326 1.467772 9.229849 9.084227 25 C 4.597841 4.084569 7.276687 5.193714 4.732265 26 C 9.104214 9.075400 2.508306 10.471106 10.448209 27 C 8.049182 7.458134 2.478190 9.346897 8.833309 28 C 10.289912 10.055452 3.777537 11.646713 11.438472 29 C 9.365117 8.616585 3.758183 10.642652 9.977547 30 C 10.410229 9.853862 4.267214 11.728141 11.228864 31 C 11.749650 11.062635 5.695909 13.050701 12.424806 32 H 2.755072 3.852740 4.315585 3.987789 4.825614 33 H 4.123169 4.469144 3.606035 5.447039 5.719303 34 H 2.910278 4.163721 4.704230 4.191134 5.159051 35 H 4.555769 3.809461 4.073707 5.577770 4.969617 36 H 3.369483 2.982259 5.339670 4.155674 3.834382 37 H 4.557633 4.613490 4.324919 5.525966 5.569882 38 H 3.982488 2.869288 4.856450 5.030296 4.181511 39 H 3.354752 1.084362 6.523150 3.870344 2.149567 40 H 2.154353 3.869837 8.649257 1.083845 3.414577 41 H 3.846281 2.167089 8.856647 3.404227 1.084597 42 H 3.341528 4.592678 7.102529 3.975456 5.091751 43 H 7.564460 8.277868 2.219426 8.918620 9.546614 44 H 5.478696 4.609678 7.993439 5.953674 5.143696 45 H 9.244144 9.483564 2.740952 10.616246 10.832788 46 H 7.269400 6.484539 2.665090 8.521111 7.848076 47 H 11.231832 11.093013 4.655647 12.598361 12.475331 48 H 9.691937 8.685575 4.627891 10.911065 10.009284 21 22 23 24 25 21 C 0.000000 22 C 6.849497 0.000000 23 C 4.711826 8.832856 0.000000 24 C 7.852167 2.536643 9.743749 0.000000 25 C 2.089294 7.648477 5.229326 7.995059 0.000000 26 C 8.949785 3.030957 11.057626 1.403473 9.165837 27 C 7.971345 3.767822 9.667401 1.403505 7.758897 28 C 9.994973 4.412488 12.146398 2.425018 9.998909 29 C 9.125954 4.951054 10.889772 2.425727 8.721703 30 C 10.077307 5.213106 12.073612 2.799685 9.799672 31 C 11.311734 6.618126 13.332956 4.228407 10.884312 32 H 4.796550 4.234263 4.853916 5.688910 5.923794 33 H 3.248407 3.773309 6.102192 4.621276 3.889509 34 H 2.646330 4.489593 5.142842 5.970714 4.132385 35 H 6.303333 4.869994 5.723097 4.862314 6.451329 36 H 5.961972 5.803352 4.325366 6.374610 6.414454 37 H 6.875576 4.698626 5.949623 5.372059 7.496533 38 H 3.672593 5.579581 5.078005 5.532295 3.131669 39 H 4.559225 7.205423 3.375397 7.308483 4.110692 40 H 4.631327 8.527535 2.163943 9.962748 5.926251 41 H 5.524778 9.388723 2.146486 9.745492 5.210342 42 H 1.080774 6.916228 4.802492 8.238588 3.149204 43 H 7.579730 1.081174 9.805461 2.945984 8.442059 44 H 3.134549 8.478618 5.777618 8.575087 1.081183 45 H 9.131461 2.740016 11.321415 2.164348 9.572140 46 H 7.311561 4.027716 8.745537 2.147847 6.989660 47 H 10.879102 5.078147 13.147020 3.409883 10.942482 48 H 9.426426 5.892525 11.024529 3.410878 8.792622 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385753 2.792131 0.000000 29 C 2.792731 1.386340 2.430481 0.000000 30 C 2.411927 2.411384 1.403256 1.402334 0.000000 31 C 3.717395 3.717693 2.451750 2.451872 1.428722 32 H 6.810795 6.133184 8.076619 7.511540 8.385876 33 H 5.724389 4.895944 6.816127 6.134499 6.995063 34 H 7.015034 6.414459 8.233589 7.726750 8.550239 35 H 6.185118 4.659435 7.122890 5.839913 6.977650 36 H 7.660143 6.339132 8.714174 7.572928 8.678980 37 H 6.511170 5.576191 7.607981 6.820521 7.745771 38 H 6.871686 5.155594 7.717113 6.230577 7.441076 39 H 8.702785 6.878861 9.573664 7.943397 9.239123 40 H 11.147486 10.186870 12.372486 11.510639 12.542063 41 H 11.132481 9.362707 12.047104 10.425155 11.728354 42 H 9.271478 8.518624 10.398821 9.731360 10.610538 43 H 2.928854 4.310671 4.260673 5.311940 5.293272 44 H 9.748500 8.188506 10.473225 9.032621 10.147881 45 H 1.085346 3.406744 2.133779 3.877943 3.390501 46 H 3.396213 1.084754 3.876784 2.149635 3.399397 47 H 2.149592 3.877343 1.085243 3.412534 2.159539 48 H 3.878052 2.150669 3.412630 1.085343 2.158551 31 32 33 34 35 31 C 0.000000 32 H 9.784708 0.000000 33 H 8.309337 3.303983 0.000000 34 H 9.912809 2.579372 1.778662 0.000000 35 H 8.217120 3.061716 4.284147 4.725225 0.000000 36 H 9.953928 2.502140 4.741704 4.522137 1.775778 37 H 9.051962 2.484732 4.904951 4.855754 1.774354 38 H 8.605594 4.033141 2.563487 3.473499 3.483804 39 H 10.378834 4.304976 4.507523 4.623123 3.487068 40 H 13.891593 4.520961 6.126240 4.664256 6.458981 41 H 12.858586 5.803241 6.570949 6.162875 5.525972 42 H 11.892921 4.724585 3.642833 2.544933 6.709838 43 H 6.627476 5.173073 4.589446 5.255194 5.932665 44 H 11.138025 6.857030 4.779223 5.183976 7.047199 45 H 4.583340 6.843546 5.939848 7.040152 6.644417 46 H 4.598432 5.560629 4.395057 5.900929 3.816757 47 H 2.673129 8.957984 7.712813 9.080671 8.138795 48 H 2.673348 8.040061 6.619301 8.252074 6.065547 36 37 38 39 40 36 H 0.000000 37 H 1.774521 0.000000 38 H 3.980339 4.820127 0.000000 39 H 3.124392 4.665273 2.398594 0.000000 40 H 4.969999 6.186921 6.007065 4.954111 0.000000 41 H 4.499876 6.269566 4.735215 2.501857 4.302801 42 H 6.195902 7.014793 4.497614 5.228000 4.226826 43 H 6.849548 5.675901 6.556652 8.260313 9.372228 44 H 7.090362 8.242532 3.650659 4.468125 6.717311 45 H 7.969063 6.712055 7.408454 9.222395 11.205151 46 H 5.512168 4.977025 4.232310 5.850543 9.411795 47 H 9.699172 8.516375 8.753552 10.636392 13.287843 48 H 7.820479 7.240738 6.313585 7.907066 11.835607 41 42 43 44 45 41 H 0.000000 42 H 5.993201 0.000000 43 H 10.431613 7.580623 0.000000 44 H 5.416047 4.166238 9.274745 0.000000 45 H 11.589201 9.332467 2.283430 10.237145 0.000000 46 H 8.332980 7.921658 4.776212 7.390817 4.298440 47 H 13.104487 11.238345 4.718206 11.425918 2.460106 48 H 10.350579 10.121233 6.331637 8.982927 4.963233 46 47 48 46 H 0.000000 47 H 4.962013 0.000000 48 H 2.485555 4.306911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865684 0.0628656 0.0602235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6251447026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5708656387 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-71004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1353 251. Error on total polarization charges = 0.00966 SCF Done: E(RAPFD) = -1794.26097956 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13870020D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.38D+02 1.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.79D+01 1.82D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.86D-01 1.62D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.37D-03 7.29D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D-05 2.66D-04. 130 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.64D-08 1.36D-05. 43 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.04D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.16D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 896 with 147 vectors. Isotropic polarizability for W= 0.000000 360.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01148 -24.77716 -24.76576 -19.19584 -14.47525 Alpha occ. eigenvalues -- -14.41172 -14.38064 -14.37755 -14.37410 -10.31626 Alpha occ. eigenvalues -- -10.31241 -10.30063 -10.29057 -10.28818 -10.27056 Alpha occ. eigenvalues -- -10.26843 -10.26405 -10.26400 -10.26315 -10.25570 Alpha occ. eigenvalues -- -10.24974 -10.24381 -10.24258 -10.24154 -10.23825 Alpha occ. eigenvalues -- -10.23502 -10.23460 -10.23362 -10.23059 -10.22800 Alpha occ. eigenvalues -- -10.20330 -8.02792 -5.97433 -5.97070 -5.96806 Alpha occ. eigenvalues -- -1.26184 -1.25378 -1.12180 -1.05924 -1.00054 Alpha occ. eigenvalues -- -0.93936 -0.93259 -0.89985 -0.89857 -0.87673 Alpha occ. eigenvalues -- -0.84635 -0.82874 -0.81797 -0.79089 -0.78411 Alpha occ. eigenvalues -- -0.78320 -0.76396 -0.74678 -0.69050 -0.67437 Alpha occ. eigenvalues -- -0.65691 -0.65567 -0.65379 -0.64220 -0.62294 Alpha occ. eigenvalues -- -0.61579 -0.60412 -0.58203 -0.57426 -0.56210 Alpha occ. eigenvalues -- -0.55680 -0.55246 -0.53459 -0.53187 -0.51313 Alpha occ. eigenvalues -- -0.50944 -0.49874 -0.49185 -0.48806 -0.48090 Alpha occ. eigenvalues -- -0.47821 -0.46975 -0.46294 -0.45969 -0.45390 Alpha occ. eigenvalues -- -0.44954 -0.44724 -0.44526 -0.44284 -0.43641 Alpha occ. eigenvalues -- -0.42619 -0.41641 -0.41351 -0.40371 -0.40193 Alpha occ. eigenvalues -- -0.38827 -0.38600 -0.38214 -0.37758 -0.37475 Alpha occ. eigenvalues -- -0.37261 -0.37115 -0.36888 -0.36411 -0.35798 Alpha occ. eigenvalues -- -0.34606 -0.33832 -0.31580 -0.30927 -0.30441 Alpha occ. eigenvalues -- -0.30130 -0.29383 -0.28740 -0.28305 -0.28140 Alpha occ. eigenvalues -- -0.27355 -0.25975 -0.23893 Alpha virt. eigenvalues -- -0.06603 -0.03158 -0.01770 -0.01584 -0.00731 Alpha virt. eigenvalues -- -0.00353 0.01357 0.03232 0.03644 0.04253 Alpha virt. eigenvalues -- 0.08175 0.08858 0.10153 0.10670 0.10865 Alpha virt. eigenvalues -- 0.12469 0.12892 0.13203 0.13854 0.14530 Alpha virt. eigenvalues -- 0.14887 0.15326 0.15565 0.15775 0.16781 Alpha virt. eigenvalues -- 0.17308 0.17536 0.17596 0.18115 0.18448 Alpha virt. eigenvalues -- 0.18926 0.19932 0.20316 0.20858 0.21261 Alpha virt. eigenvalues -- 0.21773 0.22177 0.22574 0.23614 0.24452 Alpha virt. eigenvalues -- 0.25152 0.25351 0.26078 0.26980 0.27488 Alpha virt. eigenvalues -- 0.29035 0.30151 0.30361 0.30677 0.32327 Alpha virt. eigenvalues -- 0.33044 0.33621 0.34316 0.35441 0.36777 Alpha virt. eigenvalues -- 0.37849 0.38214 0.39002 0.39978 0.40555 Alpha virt. eigenvalues -- 0.43566 0.43726 0.44211 0.45331 0.48321 Alpha virt. eigenvalues -- 0.48811 0.50008 0.50404 0.51006 0.51882 Alpha virt. eigenvalues -- 0.51931 0.52147 0.52520 0.53435 0.54149 Alpha virt. eigenvalues -- 0.54220 0.54565 0.54890 0.55403 0.56302 Alpha virt. eigenvalues -- 0.56662 0.57572 0.57807 0.58418 0.58544 Alpha virt. eigenvalues -- 0.58615 0.59233 0.59551 0.59944 0.60377 Alpha virt. eigenvalues -- 0.61241 0.61394 0.62129 0.62259 0.63357 Alpha virt. eigenvalues -- 0.63824 0.64630 0.65255 0.65751 0.65904 Alpha virt. eigenvalues -- 0.65929 0.66399 0.66594 0.67234 0.67970 Alpha virt. eigenvalues -- 0.68902 0.70162 0.71253 0.72118 0.72837 Alpha virt. eigenvalues -- 0.72952 0.74029 0.74803 0.75009 0.76311 Alpha virt. eigenvalues -- 0.76950 0.77418 0.78421 0.78724 0.79076 Alpha virt. eigenvalues -- 0.79274 0.79832 0.80168 0.80933 0.81332 Alpha virt. eigenvalues -- 0.82076 0.82597 0.82871 0.83163 0.83828 Alpha virt. eigenvalues -- 0.84208 0.84484 0.84850 0.85923 0.86400 Alpha virt. eigenvalues -- 0.87055 0.87288 0.88243 0.88444 0.88704 Alpha virt. eigenvalues -- 0.88949 0.89747 0.90496 0.90593 0.91481 Alpha virt. eigenvalues -- 0.92193 0.93470 0.93798 0.95041 0.95702 Alpha virt. eigenvalues -- 0.95850 0.96894 0.98148 0.98345 0.98966 Alpha virt. eigenvalues -- 0.99953 1.00137 1.00792 1.02031 1.02699 Alpha virt. eigenvalues -- 1.04187 1.04749 1.05450 1.07365 1.09150 Alpha virt. eigenvalues -- 1.09780 1.11768 1.12689 1.13274 1.14059 Alpha virt. eigenvalues -- 1.15305 1.16065 1.16767 1.17136 1.17937 Alpha virt. eigenvalues -- 1.19141 1.19667 1.21204 1.21881 1.22239 Alpha virt. eigenvalues -- 1.23193 1.23538 1.24399 1.25405 1.27172 Alpha virt. eigenvalues -- 1.28030 1.28697 1.29558 1.30964 1.31504 Alpha virt. eigenvalues -- 1.32179 1.32664 1.34379 1.35081 1.36059 Alpha virt. eigenvalues -- 1.36703 1.37012 1.37296 1.37800 1.38160 Alpha virt. eigenvalues -- 1.38400 1.39128 1.39556 1.40125 1.41698 Alpha virt. eigenvalues -- 1.42952 1.43286 1.43420 1.44755 1.45412 Alpha virt. eigenvalues -- 1.46136 1.47645 1.48560 1.49289 1.50222 Alpha virt. eigenvalues -- 1.51544 1.52143 1.52225 1.53441 1.54390 Alpha virt. eigenvalues -- 1.57572 1.59282 1.61147 1.62433 1.63009 Alpha virt. eigenvalues -- 1.64479 1.66025 1.67609 1.68666 1.70475 Alpha virt. eigenvalues -- 1.72083 1.73191 1.74909 1.75017 1.75251 Alpha virt. eigenvalues -- 1.76374 1.76961 1.77323 1.78478 1.79710 Alpha virt. eigenvalues -- 1.80262 1.80617 1.80956 1.81485 1.81815 Alpha virt. eigenvalues -- 1.82391 1.82989 1.84916 1.85711 1.86079 Alpha virt. eigenvalues -- 1.87336 1.88342 1.89150 1.90067 1.91355 Alpha virt. eigenvalues -- 1.91590 1.92332 1.92719 1.93155 1.93244 Alpha virt. eigenvalues -- 1.93528 1.94022 1.95388 1.95842 1.96574 Alpha virt. eigenvalues -- 1.96758 1.97830 1.98032 1.98870 2.00289 Alpha virt. eigenvalues -- 2.00852 2.01163 2.02804 2.03945 2.05134 Alpha virt. eigenvalues -- 2.05271 2.06207 2.06476 2.06788 2.08312 Alpha virt. eigenvalues -- 2.08811 2.09708 2.10681 2.11241 2.12112 Alpha virt. eigenvalues -- 2.12388 2.12963 2.14855 2.15396 2.16057 Alpha virt. eigenvalues -- 2.18070 2.18853 2.20699 2.21912 2.22825 Alpha virt. eigenvalues -- 2.23958 2.24508 2.24888 2.25741 2.26107 Alpha virt. eigenvalues -- 2.27145 2.27524 2.28134 2.28859 2.29411 Alpha virt. eigenvalues -- 2.30008 2.31026 2.31390 2.32859 2.33079 Alpha virt. eigenvalues -- 2.35193 2.35427 2.35766 2.37275 2.37965 Alpha virt. eigenvalues -- 2.39143 2.39901 2.40166 2.41033 2.41368 Alpha virt. eigenvalues -- 2.42191 2.44112 2.45286 2.45957 2.46881 Alpha virt. eigenvalues -- 2.47904 2.48963 2.49200 2.50186 2.50316 Alpha virt. eigenvalues -- 2.50758 2.52557 2.53872 2.54170 2.55754 Alpha virt. eigenvalues -- 2.56709 2.57249 2.58048 2.58533 2.58749 Alpha virt. eigenvalues -- 2.58795 2.59417 2.60160 2.61108 2.61411 Alpha virt. eigenvalues -- 2.62002 2.64283 2.64700 2.65973 2.66017 Alpha virt. eigenvalues -- 2.67094 2.68753 2.69364 2.69736 2.70207 Alpha virt. eigenvalues -- 2.72029 2.73210 2.75132 2.75773 2.76353 Alpha virt. eigenvalues -- 2.77568 2.78655 2.79661 2.80487 2.82363 Alpha virt. eigenvalues -- 2.83328 2.83671 2.84331 2.86963 2.89003 Alpha virt. eigenvalues -- 2.90119 2.91699 2.91772 2.94174 2.94801 Alpha virt. eigenvalues -- 2.97771 2.98222 3.02265 3.04996 3.05350 Alpha virt. eigenvalues -- 3.05752 3.06990 3.08964 3.11154 3.13035 Alpha virt. eigenvalues -- 3.14376 3.18572 3.19519 3.19871 3.20240 Alpha virt. eigenvalues -- 3.24481 3.26004 3.27020 3.31189 3.32387 Alpha virt. eigenvalues -- 3.36040 3.36717 3.39546 3.40785 3.46510 Alpha virt. eigenvalues -- 3.47379 3.48031 3.48560 3.50898 3.52568 Alpha virt. eigenvalues -- 3.54714 3.56603 3.57929 3.78701 3.82168 Alpha virt. eigenvalues -- 3.84367 3.97581 4.04179 4.06666 4.09344 Alpha virt. eigenvalues -- 4.10201 4.11099 4.14865 4.16408 4.16574 Alpha virt. eigenvalues -- 4.19095 4.19631 4.24674 4.29059 4.32960 Alpha virt. eigenvalues -- 4.37538 4.38499 4.42848 4.43509 4.44947 Alpha virt. eigenvalues -- 4.45311 4.49713 4.53407 4.61651 4.64836 Alpha virt. eigenvalues -- 4.65431 4.77037 4.88068 4.91746 5.32024 Alpha virt. eigenvalues -- 5.73780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343206 -0.000077 -0.000000 0.000027 0.000049 -0.083072 2 F -0.000077 9.105576 -0.000001 0.000014 -0.000960 -0.000000 3 F -0.000000 -0.000001 9.085116 0.000000 -0.000000 -0.000000 4 O 0.000027 0.000014 0.000000 8.226547 -0.005583 0.003479 5 N 0.000049 -0.000960 -0.000000 -0.005583 6.763651 0.000008 6 N -0.083072 -0.000000 -0.000000 0.003479 0.000008 6.895752 7 N -0.000002 -0.000005 -0.000000 -0.017613 0.258430 0.000003 8 N 0.000000 0.000012 -0.000000 -0.000016 -0.076068 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003000 0.000235 0.000000 0.224077 -0.040391 -0.004103 11 C -0.064398 -0.006098 -0.000000 -0.063333 0.003865 -0.064229 12 C 0.003179 -0.002197 -0.000000 -0.044404 0.232886 -0.003177 13 C -0.000242 -0.058209 0.000015 -0.055036 -0.012975 0.000027 14 C 0.003554 0.000088 -0.000000 -0.002921 -0.000091 -0.006485 15 C 0.293260 -0.000004 0.000000 -0.003785 0.000393 0.441992 16 C -0.000058 0.269437 0.003335 0.003167 -0.000832 -0.000001 17 C 0.000004 0.003010 0.003229 -0.007140 0.000938 0.000002 18 C -0.089227 0.000000 -0.000000 0.000339 -0.000005 0.428806 19 C -0.000001 -0.037396 -0.037041 -0.000051 -0.000063 0.000000 20 C -0.000000 -0.000029 -0.040882 0.000958 0.000004 0.000000 21 C -0.000002 0.000306 0.000000 -0.000219 0.381102 -0.000000 22 C 0.317127 0.000000 0.000000 -0.000013 -0.000001 -0.109172 23 C -0.000000 0.002539 0.286515 -0.000016 0.000030 0.000000 24 C 0.003207 0.000000 -0.000000 0.000026 -0.000000 -0.068768 25 C 0.000000 -0.000001 0.000000 0.000232 -0.109019 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004697 27 C 0.000138 -0.000000 0.000000 -0.000125 0.000000 -0.008013 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000801 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000990 0.013208 0.000000 0.003102 0.000009 0.003677 33 H -0.002081 0.000172 0.000000 -0.000323 -0.035562 0.001696 34 H 0.001529 0.011264 0.000000 0.003443 -0.033063 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-0.000000 0.000000 36 H -0.026465 -0.000051 0.000010 -0.000001 -0.000003 0.000000 37 H 0.554709 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.347971 -0.000287 -0.000000 0.000001 -0.000020 39 H 0.000007 -0.000287 0.520818 0.000010 -0.004272 0.000000 40 H 0.000000 -0.000000 0.000010 0.507618 -0.000107 0.000015 41 H 0.000000 0.000001 -0.004272 -0.000107 0.521485 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000015 -0.000000 0.467764 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000003 -0.000000 -0.000000 -0.000100 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029080 0.000000 -0.000041 0.000119 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000541 -0.000000 -0.000000 5 N 0.000000 0.005011 0.000000 -0.000000 0.000000 0.000000 6 N 0.003893 -0.000000 0.000010 0.016565 0.000001 -0.000003 7 N 0.000000 -0.047281 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040049 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000539 0.000528 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000137 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000002 -0.000000 -0.000000 15 C 0.002427 -0.000000 -0.000000 -0.000411 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000019 -0.000000 0.000000 0.000000 0.000000 18 C -0.005723 0.000000 -0.010165 -0.010880 -0.000163 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005961 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363810 -0.000000 0.004602 0.000657 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005560 0.000000 -0.034331 -0.040306 0.002616 0.002832 25 C 0.000000 0.404278 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002416 -0.000000 0.374111 0.004527 -0.027720 0.000452 27 C -0.000180 0.000000 0.004551 0.375717 0.000514 -0.027999 28 C 0.000070 -0.000000 -0.032260 0.000413 0.379729 0.003847 29 C 0.000002 -0.000000 0.000479 -0.034033 0.003774 0.380506 30 C 0.000000 0.000000 0.003395 0.003592 -0.039202 -0.040175 31 C 0.000000 0.000000 -0.000197 -0.000181 -0.005279 -0.005445 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000025 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000169 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464500 -0.000000 0.002124 -0.000009 -0.000001 0.000000 44 H -0.000000 0.497683 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002124 -0.000000 0.534017 -0.000128 -0.004172 0.000015 46 H -0.000009 -0.000000 -0.000128 0.520205 0.000014 -0.004172 47 H -0.000001 0.000000 -0.004172 0.000014 0.517418 -0.000128 48 H 0.000000 0.000000 0.000015 -0.004172 -0.000128 0.518474 Mulliken charges: 1 1 S 0.305625 2 F -0.301688 3 F -0.297697 4 O -0.578738 5 N -0.281849 6 N -0.462012 7 N -0.326796 8 N -0.511815 9 N -0.536139 10 C 0.217358 11 C -0.150957 12 C -0.119775 13 C -0.012298 14 C -0.382177 15 C 0.036530 16 C 0.340188 17 C -0.150148 18 C 0.254024 19 C -0.240654 20 C -0.191054 21 C 0.272898 22 C -0.391655 23 C 0.361590 24 C 0.054353 25 C 0.208773 26 C -0.156753 27 C -0.146602 28 C -0.117570 29 C -0.111801 30 C 0.039186 31 C 0.279204 32 H 0.163626 33 H 0.198279 34 H 0.183914 35 H 0.163124 36 H 0.144312 37 H 0.145389 38 H 0.349430 39 H 0.162522 40 H 0.179279 41 H 0.165977 42 H 0.197512 43 H 0.201350 44 H 0.174626 45 H 0.157992 46 H 0.167639 47 H 0.172057 48 H 0.171422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305625 2 F -0.301688 3 F -0.297697 4 O -0.229307 5 N -0.281849 6 N -0.462012 7 N -0.326796 8 N -0.511815 9 N -0.536139 10 C 0.217358 11 C 0.012668 12 C 0.262418 13 C -0.012298 14 C 0.070648 15 C 0.036530 16 C 0.340188 17 C 0.012374 18 C 0.254024 19 C -0.061375 20 C -0.025077 21 C 0.470410 22 C -0.190305 23 C 0.361590 24 C 0.054353 25 C 0.383400 26 C 0.001239 27 C 0.021037 28 C 0.054487 29 C 0.059622 30 C 0.039186 31 C 0.279204 APT charges: 1 1 S -0.205341 2 F -0.644991 3 F -0.697091 4 O -0.874403 5 N -0.324211 6 N -0.659488 7 N -0.427564 8 N -0.613896 9 N -0.614716 10 C 0.666035 11 C 0.052423 12 C 0.277820 13 C -0.255544 14 C -0.014137 15 C 0.489388 16 C 0.718461 17 C 0.041513 18 C 0.100775 19 C -0.276826 20 C -0.212452 21 C 0.387498 22 C -0.048735 23 C 0.835124 24 C 0.393594 25 C 0.323243 26 C -0.224037 27 C -0.247997 28 C 0.080185 29 C 0.110767 30 C -0.183774 31 C 0.523982 32 H 0.009635 33 H -0.002502 34 H 0.064404 35 H 0.041400 36 H -0.002941 37 H -0.010727 38 H 0.491849 39 H 0.115536 40 H 0.109520 41 H 0.076566 42 H 0.121559 43 H 0.130225 44 H 0.080142 45 H 0.061284 46 H 0.109388 47 H 0.065439 48 H 0.063619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.205341 2 F -0.644991 3 F -0.697091 4 O -0.382554 5 N -0.324211 6 N -0.659488 7 N -0.427564 8 N -0.613896 9 N -0.614716 10 C 0.666035 11 C 0.062058 12 C 0.339722 13 C -0.255544 14 C 0.013595 15 C 0.489388 16 C 0.718461 17 C 0.157050 18 C 0.100775 19 C -0.167305 20 C -0.135885 21 C 0.509057 22 C 0.081489 23 C 0.835124 24 C 0.393594 25 C 0.403385 26 C -0.162753 27 C -0.138609 28 C 0.145623 29 C 0.174386 30 C -0.183774 31 C 0.523982 Electronic spatial extent (au): = 17218.9730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1713 Y= -3.1548 Z= 5.3744 Tot= 8.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.6876 YY= -189.1678 ZZ= -165.3855 XY= -4.1350 XZ= 26.3435 YZ= -5.8886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9406 YY= 12.5792 ZZ= 36.3615 XY= -4.1350 XZ= 26.3435 YZ= -5.8886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.3468 YYY= 15.8009 ZZZ= -36.9017 XYY= 8.2093 XXY= -144.7991 XXZ= 232.8019 XZZ= -32.8020 YZZ= 15.5330 YYZ= -34.0967 XYZ= 23.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25318.9231 YYYY= -2721.7850 ZZZZ= -1970.9194 XXXY= -546.8756 XXXZ= 1727.3043 YYYX= 409.9900 YYYZ= 82.9216 ZZZX= 77.1511 ZZZY= 162.0162 XXYY= -3820.8867 XXZZ= -3403.5522 YYZZ= -782.7461 XXYZ= 92.4900 YYXZ= 59.7153 ZZXY= -21.5715 N-N= 3.111570865639D+03 E-N=-1.042327830204D+04 KE= 1.781279743950D+03 Exact polarizability: 494.555 39.930 224.860 -38.389 -62.386 361.841 Approx polarizability: 557.615 47.237 264.643 -53.558 -84.789 478.495 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2382 -3.9500 -0.0017 0.0010 0.0017 0.5477 Low frequencies --- 11.5351 22.2535 23.8302 Diagonal vibrational polarizability: 68.9173036 194.3877340 74.2274820 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.4144 22.2466 23.7992 Red. masses -- 8.9731 7.5364 4.0412 Frc consts -- 0.0007 0.0022 0.0013 IR Inten -- 0.5494 0.4116 0.0950 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.02 -0.02 0.03 -0.09 -0.02 -0.01 -0.03 2 9 0.04 0.08 0.04 0.09 0.02 0.03 0.03 -0.05 -0.01 3 9 -0.06 0.09 0.14 -0.07 -0.08 0.20 -0.03 0.05 0.07 4 8 -0.01 -0.13 -0.08 -0.08 0.04 -0.12 -0.02 -0.01 -0.03 5 7 0.12 -0.01 -0.10 -0.03 0.02 -0.06 0.02 -0.02 -0.01 6 7 -0.03 -0.05 -0.00 0.03 0.06 -0.07 0.01 -0.01 -0.02 7 7 0.12 -0.05 -0.13 -0.11 0.02 -0.08 0.01 -0.01 -0.00 8 7 0.18 0.06 -0.12 -0.08 -0.02 0.02 0.02 -0.00 0.02 9 7 -0.09 0.26 0.10 0.16 -0.11 0.18 0.02 0.00 0.04 10 6 0.01 -0.06 -0.04 -0.02 0.04 -0.08 -0.00 -0.01 -0.03 11 6 -0.03 -0.07 -0.01 0.02 0.04 -0.11 0.00 -0.02 -0.05 12 6 0.08 -0.03 -0.08 0.02 0.04 -0.09 0.01 -0.02 -0.02 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.01 -0.01 -0.01 14 6 -0.05 -0.10 0.01 0.04 0.07 -0.13 0.01 0.00 -0.07 15 6 -0.02 -0.09 -0.01 0.01 0.05 -0.09 -0.00 -0.02 -0.04 16 6 0.01 0.05 0.05 0.02 -0.00 0.04 0.01 -0.02 0.01 17 6 -0.04 -0.05 0.01 -0.10 -0.01 0.01 -0.03 0.03 0.01 18 6 -0.03 -0.07 -0.00 0.01 0.03 -0.05 -0.01 0.01 -0.01 19 6 -0.01 0.09 0.10 0.01 -0.03 0.11 0.00 -0.00 0.03 20 6 -0.06 -0.01 0.06 -0.12 -0.04 0.08 -0.04 0.05 0.03 21 6 0.15 0.06 -0.09 -0.01 -0.00 0.00 0.03 -0.01 0.01 22 6 -0.02 -0.13 -0.01 -0.02 0.02 -0.05 -0.02 0.00 -0.01 23 6 -0.04 0.06 0.10 -0.06 -0.05 0.13 -0.03 0.03 0.04 24 6 -0.04 -0.01 0.01 0.04 0.01 -0.00 -0.00 0.01 0.00 25 6 0.16 -0.01 -0.14 -0.14 -0.01 -0.03 0.01 -0.00 0.01 26 6 -0.03 -0.04 0.00 0.02 -0.10 0.01 -0.04 0.23 0.09 27 6 -0.06 0.08 0.04 0.08 0.10 0.03 0.05 -0.20 -0.07 28 6 -0.04 0.03 0.02 0.05 -0.13 0.05 -0.03 0.22 0.10 29 6 -0.07 0.14 0.07 0.11 0.07 0.07 0.05 -0.21 -0.06 30 6 -0.06 0.12 0.05 0.10 -0.05 0.09 0.01 0.01 0.02 31 6 -0.08 0.20 0.08 0.13 -0.08 0.13 0.02 0.00 0.03 32 1 -0.04 -0.04 -0.00 0.03 0.01 -0.12 0.00 -0.03 -0.06 33 1 0.09 -0.06 -0.12 0.02 0.07 -0.15 0.02 -0.02 -0.03 34 1 0.09 0.02 -0.06 0.08 0.04 -0.07 0.02 -0.03 -0.02 35 1 -0.03 -0.14 0.00 0.04 0.09 -0.12 0.02 0.02 -0.05 36 1 -0.05 -0.07 0.00 0.04 0.07 -0.14 0.01 0.02 -0.07 37 1 -0.09 -0.10 0.03 0.04 0.07 -0.15 0.01 -0.00 -0.08 38 1 0.03 -0.12 -0.11 -0.11 0.04 -0.12 -0.01 -0.00 -0.02 39 1 -0.05 -0.10 -0.02 -0.15 -0.01 -0.03 -0.05 0.04 -0.00 40 1 0.00 0.14 0.13 0.06 -0.04 0.15 0.01 -0.01 0.04 41 1 -0.08 -0.04 0.06 -0.17 -0.06 0.10 -0.06 0.07 0.04 42 1 0.16 0.11 -0.07 0.06 -0.00 0.03 0.03 -0.02 0.01 43 1 -0.02 -0.15 -0.01 -0.04 0.01 -0.04 -0.03 -0.00 -0.00 44 1 0.17 -0.04 -0.16 -0.21 -0.02 -0.04 0.01 0.00 0.02 45 1 -0.02 -0.11 -0.03 -0.02 -0.18 -0.02 -0.07 0.41 0.16 46 1 -0.06 0.10 0.05 0.09 0.19 0.02 0.07 -0.36 -0.13 47 1 -0.04 0.01 0.01 0.04 -0.23 0.06 -0.06 0.39 0.17 48 1 -0.08 0.22 0.09 0.15 0.14 0.10 0.09 -0.37 -0.12 4 5 6 A A A Frequencies -- 32.6725 35.6147 50.6276 Red. masses -- 7.4934 8.7071 7.9331 Frc consts -- 0.0047 0.0065 0.0120 IR Inten -- 1.7257 0.3973 0.5454 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.08 -0.03 0.04 -0.00 0.02 -0.07 0.24 0.02 2 9 -0.04 0.36 0.05 0.00 0.11 0.01 -0.01 -0.01 -0.03 3 9 0.05 -0.16 -0.07 -0.00 0.32 0.03 -0.03 0.11 -0.01 4 8 0.01 0.03 -0.04 0.05 -0.05 -0.00 0.01 -0.10 -0.05 5 7 0.03 0.02 0.03 -0.04 -0.07 -0.00 0.04 -0.10 0.01 6 7 -0.01 0.00 -0.01 0.03 -0.03 0.01 0.01 -0.13 -0.05 7 7 -0.09 0.02 -0.00 -0.14 -0.08 -0.04 -0.04 -0.11 -0.02 8 7 -0.00 0.01 0.18 -0.24 -0.28 -0.06 0.16 0.04 0.24 9 7 -0.02 0.03 0.01 0.01 0.05 -0.01 -0.00 0.02 0.04 10 6 0.02 0.04 -0.02 0.05 -0.03 0.00 0.01 -0.10 -0.05 11 6 -0.02 0.03 -0.02 0.03 -0.03 0.02 0.01 -0.10 -0.04 12 6 0.07 0.04 -0.03 0.04 -0.01 -0.01 0.04 -0.11 -0.04 13 6 0.01 0.05 -0.01 0.04 -0.01 -0.01 0.00 -0.08 -0.04 14 6 -0.03 0.01 -0.01 0.03 -0.05 0.04 0.02 -0.10 -0.04 15 6 -0.01 -0.01 -0.02 0.04 -0.02 0.02 -0.01 -0.06 -0.03 16 6 -0.01 0.18 0.01 0.02 0.09 0.00 -0.01 -0.01 -0.03 17 6 0.05 -0.15 -0.06 0.06 -0.02 -0.01 0.01 -0.10 -0.05 18 6 -0.01 -0.04 -0.01 0.04 -0.02 0.01 -0.03 0.04 -0.02 19 6 0.00 0.12 -0.00 0.00 0.19 0.02 -0.02 0.05 -0.02 20 6 0.06 -0.22 -0.08 0.04 0.08 -0.00 0.00 -0.04 -0.04 21 6 0.08 0.01 0.14 -0.11 -0.19 -0.02 0.16 -0.00 0.17 22 6 -0.00 -0.09 -0.02 0.04 -0.01 0.01 -0.07 0.26 0.02 23 6 0.04 -0.09 -0.05 0.01 0.19 0.01 -0.01 0.04 -0.02 24 6 -0.01 -0.03 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.02 25 6 -0.10 0.01 0.09 -0.26 -0.21 -0.07 0.03 -0.03 0.12 26 6 -0.02 0.04 0.01 0.04 -0.01 -0.00 -0.02 -0.04 -0.02 27 6 0.00 -0.08 -0.03 0.02 -0.01 0.00 -0.02 0.04 -0.01 28 6 -0.02 0.05 0.02 0.03 0.00 -0.01 -0.02 -0.04 -0.01 29 6 -0.00 -0.07 -0.02 0.02 0.00 -0.00 -0.01 0.04 0.00 30 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 31 6 -0.01 0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.02 32 1 -0.03 0.06 -0.01 0.03 -0.01 0.03 0.00 -0.10 -0.05 33 1 0.08 0.06 -0.11 0.04 0.05 -0.07 0.04 -0.12 -0.08 34 1 0.16 0.03 0.00 0.11 -0.02 0.01 0.07 -0.12 -0.04 35 1 -0.03 -0.01 -0.01 0.03 -0.07 0.04 0.03 -0.11 -0.03 36 1 -0.04 0.02 -0.01 0.03 -0.06 0.05 0.03 -0.10 -0.05 37 1 -0.05 0.01 0.00 0.02 -0.05 0.06 0.02 -0.10 -0.03 38 1 -0.04 0.01 -0.07 0.01 -0.06 -0.04 -0.02 -0.11 -0.06 39 1 0.07 -0.26 -0.08 0.08 -0.10 -0.02 0.02 -0.15 -0.06 40 1 -0.02 0.23 0.02 -0.02 0.29 0.03 -0.03 0.11 -0.01 41 1 0.09 -0.38 -0.11 0.05 0.07 -0.01 0.01 -0.06 -0.04 42 1 0.17 0.01 0.18 -0.05 -0.22 -0.01 0.25 0.03 0.22 43 1 0.00 -0.14 -0.03 0.04 0.01 0.01 -0.11 0.45 0.04 44 1 -0.19 0.01 0.10 -0.35 -0.25 -0.10 -0.01 -0.01 0.14 45 1 -0.02 0.08 0.03 0.05 -0.02 -0.01 -0.03 -0.09 -0.04 46 1 0.01 -0.13 -0.04 0.02 -0.02 0.01 -0.01 0.07 -0.01 47 1 -0.03 0.10 0.04 0.03 0.01 -0.01 -0.02 -0.08 -0.02 48 1 0.01 -0.11 -0.04 0.01 0.01 0.00 -0.00 0.07 0.02 7 8 9 A A A Frequencies -- 54.7477 67.9182 73.4693 Red. masses -- 9.4518 6.2835 7.3781 Frc consts -- 0.0167 0.0171 0.0235 IR Inten -- 1.1218 0.5076 0.5202 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.16 0.01 -0.05 0.06 -0.03 0.12 -0.06 -0.03 2 9 -0.03 0.01 0.03 -0.02 0.13 0.05 -0.17 0.01 0.03 3 9 0.00 -0.07 -0.01 0.00 -0.04 0.03 -0.08 0.12 -0.06 4 8 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.08 -0.06 0.05 5 7 -0.03 0.04 0.02 0.07 -0.04 0.07 -0.07 -0.04 0.01 6 7 0.02 -0.15 -0.07 -0.01 -0.05 -0.05 -0.01 0.09 -0.05 7 7 0.01 0.05 0.03 0.26 0.11 0.21 0.02 -0.03 0.04 8 7 -0.05 0.01 -0.07 -0.05 -0.18 -0.13 0.05 0.09 -0.00 9 7 0.01 0.40 0.21 0.02 -0.06 0.03 0.20 -0.07 0.14 10 6 -0.02 0.04 0.05 0.00 -0.01 0.00 -0.08 -0.06 0.05 11 6 -0.03 0.04 0.04 -0.01 -0.04 -0.06 -0.01 -0.02 0.08 12 6 -0.04 0.04 0.04 0.04 -0.06 0.04 -0.12 -0.05 0.05 13 6 -0.02 0.04 0.04 -0.00 0.01 0.02 -0.07 -0.10 0.03 14 6 -0.09 0.02 0.05 -0.01 0.01 -0.10 -0.06 -0.09 0.13 15 6 0.00 0.01 -0.01 -0.02 -0.04 -0.05 0.03 0.03 -0.01 16 6 -0.02 0.01 0.02 -0.01 0.06 0.03 -0.12 -0.01 0.01 17 6 -0.01 0.04 0.03 0.00 -0.05 0.01 -0.03 -0.15 0.00 18 6 0.04 -0.15 -0.09 -0.03 0.03 -0.03 0.03 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.01 0.05 0.04 -0.12 0.06 -0.02 20 6 -0.01 0.01 0.02 0.00 -0.06 0.01 -0.02 -0.10 -0.03 21 6 -0.07 0.02 -0.04 -0.11 -0.22 -0.14 -0.05 0.04 -0.01 22 6 0.04 -0.00 -0.06 -0.06 0.10 -0.02 0.10 -0.01 -0.09 23 6 -0.01 -0.03 0.00 -0.00 -0.02 0.03 -0.08 0.02 -0.04 24 6 0.06 -0.23 -0.11 -0.03 0.04 -0.02 0.03 0.08 -0.09 25 6 -0.00 0.03 -0.02 0.18 0.02 0.09 0.09 0.05 0.02 26 6 0.04 -0.21 -0.09 -0.04 0.02 -0.01 0.01 0.07 -0.05 27 6 0.08 -0.25 -0.12 -0.02 0.05 -0.01 0.08 0.07 -0.08 28 6 0.04 -0.12 -0.03 -0.03 0.01 0.00 0.04 0.05 -0.01 29 6 0.08 -0.16 -0.07 -0.01 0.04 -0.00 0.11 0.06 -0.05 30 6 0.05 -0.06 -0.01 -0.01 0.01 0.01 0.09 0.04 -0.01 31 6 0.03 0.17 0.10 0.00 -0.02 0.01 0.14 -0.01 0.05 32 1 -0.01 0.06 0.07 -0.01 -0.06 -0.07 0.04 -0.00 0.14 33 1 -0.04 0.04 0.07 0.05 -0.07 0.03 -0.12 -0.07 0.10 34 1 -0.06 0.05 0.04 0.05 -0.07 0.03 -0.17 -0.04 0.03 35 1 -0.13 0.00 0.01 -0.01 0.04 -0.08 -0.14 -0.11 0.06 36 1 -0.12 0.01 0.11 -0.01 0.03 -0.10 -0.09 -0.16 0.22 37 1 -0.08 0.02 0.05 -0.02 -0.01 -0.14 0.01 -0.05 0.16 38 1 0.00 0.04 0.05 0.07 0.04 0.08 -0.07 -0.06 0.05 39 1 -0.01 0.07 0.04 0.01 -0.08 0.00 0.01 -0.22 0.01 40 1 -0.01 -0.05 -0.00 -0.01 0.09 0.05 -0.16 0.14 -0.02 41 1 0.00 0.02 0.02 0.01 -0.11 0.00 0.02 -0.13 -0.05 42 1 -0.11 0.02 -0.07 -0.28 -0.37 -0.30 -0.11 0.06 -0.03 43 1 0.05 0.04 -0.07 -0.07 0.18 -0.01 0.13 -0.05 -0.12 44 1 0.03 0.03 -0.03 0.29 0.11 0.16 0.17 0.07 0.04 45 1 0.03 -0.22 -0.09 -0.05 0.01 -0.01 -0.02 0.08 -0.05 46 1 0.10 -0.29 -0.15 -0.01 0.06 -0.02 0.10 0.08 -0.12 47 1 0.02 -0.06 0.00 -0.04 -0.00 0.01 0.01 0.04 0.02 48 1 0.09 -0.14 -0.06 0.01 0.04 -0.00 0.15 0.05 -0.05 10 11 12 A A A Frequencies -- 95.5396 122.3396 137.2824 Red. masses -- 5.6808 4.2281 7.6925 Frc consts -- 0.0306 0.0373 0.0854 IR Inten -- 3.8022 3.8949 6.3533 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.03 0.02 -0.01 0.03 0.01 -0.06 0.05 2 9 -0.01 -0.01 -0.02 0.09 -0.02 -0.07 0.10 -0.05 -0.01 3 9 -0.08 0.12 0.05 -0.01 -0.01 0.04 0.05 0.09 0.05 4 8 -0.06 0.03 -0.05 0.01 -0.06 -0.12 0.05 0.04 0.04 5 7 -0.09 -0.02 -0.04 -0.00 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.05 0.07 -0.02 0.04 0.03 -0.08 0.12 0.06 7 7 0.01 0.08 0.04 0.01 0.15 0.04 -0.01 -0.00 -0.00 8 7 0.00 0.08 0.02 -0.04 -0.02 0.09 -0.00 0.03 -0.01 9 7 -0.10 0.12 -0.15 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.09 0.03 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.06 0.01 0.00 0.00 12 6 -0.08 -0.02 -0.05 0.05 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.01 14 6 0.21 0.07 -0.07 -0.09 -0.16 0.21 0.16 0.08 -0.06 15 6 0.03 0.06 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.03 -0.02 0.05 -0.02 -0.06 0.07 -0.03 0.00 17 6 -0.02 -0.18 -0.06 -0.02 0.04 -0.06 0.08 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.11 0.02 19 6 -0.04 0.04 0.01 0.04 -0.03 -0.02 0.07 0.01 0.02 20 6 -0.04 -0.14 -0.04 -0.04 0.04 -0.02 0.07 -0.10 -0.01 21 6 -0.09 -0.01 -0.06 -0.04 -0.10 -0.03 -0.02 0.03 -0.01 22 6 0.02 -0.05 0.07 0.02 -0.02 0.00 -0.02 0.05 0.02 23 6 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.01 0.02 24 6 0.06 -0.05 0.08 -0.01 0.01 -0.01 -0.11 0.06 -0.06 25 6 0.06 0.14 0.08 -0.01 0.14 0.13 -0.00 0.01 -0.01 26 6 0.08 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.00 -0.10 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.08 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.13 -0.10 -0.17 31 6 -0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 0.00 32 1 0.05 -0.05 -0.10 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.00 -0.02 0.05 0.07 -0.19 -0.02 0.03 0.04 34 1 -0.09 -0.03 -0.06 0.12 0.03 -0.09 -0.03 0.01 0.01 35 1 0.24 0.14 -0.01 -0.10 -0.30 0.12 0.25 0.16 0.05 36 1 0.25 0.02 -0.15 -0.10 -0.21 0.27 0.22 0.10 -0.19 37 1 0.25 0.08 -0.08 -0.10 -0.12 0.35 0.15 0.07 -0.09 38 1 -0.07 0.03 -0.03 0.06 -0.06 -0.14 0.01 0.04 0.04 39 1 -0.02 -0.24 -0.08 -0.05 0.05 -0.08 0.08 -0.14 -0.03 40 1 -0.04 0.13 0.04 0.07 -0.06 -0.00 0.06 0.05 0.03 41 1 -0.04 -0.19 -0.04 -0.07 0.07 -0.00 0.07 -0.14 -0.02 42 1 -0.16 -0.08 -0.12 -0.05 -0.23 -0.10 -0.03 0.04 -0.00 43 1 0.01 -0.11 0.08 0.04 -0.05 -0.01 0.01 0.02 -0.00 44 1 0.14 0.22 0.15 -0.01 0.24 0.23 0.01 0.01 -0.01 45 1 0.11 -0.05 0.05 -0.01 0.01 -0.01 -0.08 0.03 -0.09 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.01 -0.06 47 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.01 -0.08 -0.09 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 143.8286 163.7508 189.4917 Red. masses -- 8.2736 6.1623 6.9566 Frc consts -- 0.1008 0.0974 0.1472 IR Inten -- 5.2391 3.4026 0.2807 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.04 0.06 0.09 -0.02 0.06 0.01 2 9 -0.12 0.06 0.01 -0.09 0.07 -0.00 -0.04 -0.19 -0.02 3 9 -0.06 -0.11 -0.08 -0.06 -0.09 -0.04 -0.05 0.13 -0.03 4 8 -0.08 -0.07 -0.07 -0.05 -0.04 -0.06 -0.11 0.10 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.25 0.14 0.10 6 7 -0.03 0.26 0.07 0.04 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.07 0.00 0.01 0.01 -0.02 0.11 0.09 0.02 8 7 0.05 -0.13 0.01 0.01 -0.03 0.02 -0.02 -0.16 -0.02 9 7 -0.04 0.22 0.01 0.13 -0.16 0.13 0.00 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 -0.01 11 6 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.02 0.03 -0.01 -0.05 0.15 0.07 -0.00 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.03 14 6 0.11 -0.01 0.02 0.23 0.06 -0.03 -0.05 0.07 0.06 15 6 -0.00 0.10 0.04 0.02 0.01 0.08 -0.02 0.10 0.01 16 6 -0.09 0.03 -0.01 -0.06 0.02 -0.01 -0.04 -0.06 -0.00 17 6 -0.09 0.14 0.03 -0.08 0.10 0.01 -0.00 -0.14 -0.01 18 6 -0.02 0.22 0.07 0.07 -0.16 0.03 0.01 -0.05 -0.01 19 6 -0.09 -0.01 -0.03 -0.06 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 -0.09 0.15 0.01 -0.09 0.12 0.01 0.02 -0.21 -0.05 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.17 -0.00 0.07 22 6 -0.00 0.10 0.05 0.08 -0.12 0.04 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.01 25 6 0.02 -0.13 -0.02 0.00 0.00 0.02 -0.05 -0.10 -0.05 26 6 0.02 -0.01 0.01 0.05 -0.00 -0.05 0.00 -0.02 -0.00 27 6 0.03 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.03 -0.00 28 6 0.05 -0.16 -0.04 -0.00 0.12 -0.08 -0.01 0.03 0.01 29 6 0.06 -0.15 -0.04 -0.10 0.09 -0.03 -0.03 0.03 0.01 30 6 0.06 -0.19 -0.05 -0.07 0.15 -0.07 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.01 32 1 0.01 -0.02 -0.01 -0.00 -0.06 -0.06 -0.02 0.15 0.04 33 1 0.11 -0.12 -0.09 0.03 -0.02 -0.09 0.19 -0.06 -0.08 34 1 0.13 -0.06 -0.01 0.05 -0.01 -0.04 0.17 0.08 0.02 35 1 0.16 -0.01 0.06 0.36 0.09 0.11 -0.13 0.07 -0.01 36 1 0.15 -0.03 -0.05 0.30 0.10 -0.22 -0.08 -0.00 0.14 37 1 0.11 -0.00 0.06 0.16 0.04 -0.02 0.02 0.10 0.07 38 1 -0.02 -0.05 -0.04 -0.02 -0.04 -0.06 -0.10 0.10 -0.03 39 1 -0.10 0.19 0.04 -0.10 0.14 0.01 0.02 -0.19 -0.01 40 1 -0.08 -0.06 -0.05 -0.05 -0.04 -0.02 -0.06 -0.03 -0.03 41 1 -0.08 0.21 0.02 -0.09 0.18 0.02 0.06 -0.30 -0.08 42 1 0.16 -0.07 0.06 0.04 -0.07 -0.01 0.26 0.00 0.11 43 1 0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.03 44 1 -0.03 -0.16 -0.05 -0.01 0.02 0.04 -0.20 -0.18 -0.11 45 1 0.01 0.04 0.02 0.12 -0.02 -0.05 0.01 -0.03 -0.01 46 1 0.03 0.05 0.01 -0.07 -0.09 0.04 -0.02 -0.05 0.00 47 1 0.05 -0.21 -0.05 0.02 0.18 -0.11 -0.01 0.06 0.00 48 1 0.07 -0.19 -0.06 -0.17 0.12 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 205.7066 215.2640 227.5977 Red. masses -- 5.8513 3.8508 1.2979 Frc consts -- 0.1459 0.1051 0.0396 IR Inten -- 4.5833 3.9760 0.2002 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.07 0.02 0.03 -0.00 0.01 -0.01 2 9 -0.13 -0.07 0.16 0.02 0.00 -0.00 -0.01 0.03 0.03 3 9 0.08 0.06 -0.13 0.01 0.00 0.00 0.02 0.01 -0.01 4 8 -0.06 -0.11 -0.06 0.01 -0.03 0.01 -0.01 -0.01 -0.01 5 7 0.02 0.06 -0.14 0.01 -0.00 0.00 -0.01 -0.02 -0.02 6 7 0.01 -0.07 -0.01 -0.11 0.05 -0.03 -0.01 0.04 -0.01 7 7 -0.04 0.18 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.01 8 7 -0.05 0.01 0.06 0.00 -0.01 0.00 0.01 0.00 0.01 9 7 -0.01 0.03 0.00 -0.11 -0.03 -0.11 -0.03 -0.02 0.00 10 6 0.02 -0.03 0.04 -0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.04 -0.01 -0.02 -0.00 0.04 0.01 -0.00 -0.00 12 6 0.09 0.10 -0.10 0.00 0.00 -0.00 0.01 -0.00 -0.01 13 6 -0.00 -0.05 0.16 0.01 -0.00 -0.00 0.01 -0.02 0.02 14 6 -0.01 0.04 -0.09 0.17 0.02 0.03 0.04 -0.00 0.00 15 6 0.02 -0.09 -0.02 -0.05 0.04 0.06 -0.00 0.04 -0.01 16 6 -0.04 -0.07 0.12 0.01 -0.00 0.00 0.01 -0.02 0.02 17 6 0.07 -0.02 0.15 0.01 0.00 -0.00 0.02 0.01 0.02 18 6 -0.01 0.02 -0.00 -0.06 0.00 -0.11 -0.01 -0.00 -0.02 19 6 -0.03 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.04 0.00 20 6 0.10 0.02 0.07 0.01 0.01 0.00 0.02 0.03 0.02 21 6 0.02 -0.04 -0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 22 6 -0.02 0.07 0.01 0.05 -0.02 -0.10 0.00 -0.02 -0.02 23 6 0.05 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 0.00 24 6 -0.01 0.03 0.00 -0.07 -0.03 -0.13 -0.01 -0.01 -0.01 25 6 -0.08 0.15 0.04 0.00 -0.00 0.00 0.00 0.01 0.01 26 6 -0.01 0.02 0.00 -0.14 -0.06 -0.03 -0.02 -0.02 0.00 27 6 -0.00 0.02 0.00 0.01 -0.01 -0.11 -0.01 -0.01 -0.01 28 6 -0.00 -0.02 0.00 -0.09 -0.02 0.12 -0.02 -0.00 0.02 29 6 0.01 -0.01 -0.00 0.07 0.02 0.03 -0.01 0.00 0.00 30 6 0.01 -0.03 -0.00 0.00 0.02 0.14 -0.02 0.01 0.02 31 6 0.00 -0.02 -0.00 -0.01 0.00 0.12 -0.02 0.00 0.02 32 1 0.01 -0.08 -0.03 -0.06 -0.03 -0.01 0.03 -0.02 0.00 33 1 0.09 0.14 -0.19 0.01 -0.00 -0.01 0.01 0.01 -0.03 34 1 0.15 0.18 -0.04 0.01 0.01 0.01 0.02 0.01 -0.00 35 1 0.16 -0.01 0.03 0.47 -0.06 0.25 -0.38 0.27 -0.22 36 1 0.03 0.27 -0.23 0.28 0.19 -0.28 -0.04 -0.45 0.33 37 1 -0.23 -0.06 -0.13 -0.08 -0.05 0.12 0.58 0.17 -0.09 38 1 -0.03 -0.11 -0.12 0.02 -0.03 -0.01 -0.01 -0.01 0.00 39 1 0.11 -0.03 0.19 0.01 0.01 0.00 0.02 0.02 0.03 40 1 -0.08 -0.08 -0.04 0.01 -0.01 -0.00 0.00 -0.04 -0.01 41 1 0.16 0.06 0.05 0.01 0.01 0.00 0.02 0.07 0.02 42 1 0.06 -0.15 -0.10 0.01 -0.01 0.00 0.00 -0.03 -0.01 43 1 -0.03 0.14 0.02 0.11 -0.04 -0.15 0.01 -0.05 -0.02 44 1 -0.13 0.23 0.13 -0.00 -0.00 0.01 0.01 0.02 0.02 45 1 -0.02 0.02 0.01 -0.24 -0.10 -0.04 -0.03 -0.02 -0.00 46 1 0.00 0.03 -0.00 0.06 -0.00 -0.19 -0.01 -0.02 -0.01 47 1 -0.00 -0.03 0.00 -0.14 -0.03 0.20 -0.03 0.00 0.02 48 1 0.02 -0.02 -0.01 0.18 0.04 0.04 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 239.5170 245.0826 277.9080 Red. masses -- 6.5509 4.4384 7.0975 Frc consts -- 0.2214 0.1571 0.3230 IR Inten -- 0.4696 0.8743 1.9603 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.11 -0.07 0.12 0.12 0.03 -0.07 2 9 0.05 -0.27 -0.04 0.02 0.01 -0.09 -0.07 -0.00 0.02 3 9 0.05 -0.21 -0.06 -0.09 -0.01 0.04 -0.02 -0.02 0.00 4 8 -0.00 -0.04 -0.02 0.04 0.00 0.04 -0.07 0.21 -0.05 5 7 -0.01 0.00 -0.03 0.05 0.06 -0.01 0.01 0.03 0.04 6 7 -0.00 0.01 -0.00 -0.02 -0.17 0.04 0.13 -0.18 -0.10 7 7 -0.01 0.02 -0.01 0.01 0.08 -0.02 0.00 0.02 0.02 8 7 -0.01 -0.00 0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.03 9 7 -0.01 -0.01 -0.00 -0.01 0.04 -0.03 -0.17 0.05 0.11 10 6 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.04 0.04 -0.04 11 6 0.01 -0.01 0.00 -0.02 -0.05 0.04 0.10 0.01 -0.04 12 6 -0.00 0.00 -0.02 0.02 0.03 -0.01 -0.01 0.00 0.01 13 6 -0.01 0.05 0.03 -0.01 0.02 -0.06 0.02 -0.02 0.00 14 6 0.03 -0.00 -0.01 -0.06 0.11 -0.10 0.11 -0.15 0.09 15 6 0.00 0.01 0.00 -0.00 -0.16 0.08 0.12 -0.06 -0.07 16 6 -0.03 0.16 0.05 -0.02 0.01 -0.07 -0.01 -0.00 -0.00 17 6 0.01 0.01 0.02 -0.05 -0.01 -0.06 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.07 -0.07 -0.05 19 6 -0.08 0.46 0.11 -0.02 -0.01 -0.04 -0.01 0.02 -0.01 20 6 0.02 -0.03 -0.00 -0.07 -0.03 -0.04 -0.02 0.02 0.01 21 6 -0.01 -0.02 -0.02 0.03 0.01 -0.00 0.00 0.05 0.01 22 6 0.01 -0.00 -0.00 0.05 0.13 0.03 0.10 -0.00 -0.05 23 6 -0.02 0.16 0.04 -0.07 -0.02 -0.02 -0.02 0.01 -0.00 24 6 -0.00 -0.00 -0.01 -0.03 0.05 -0.03 -0.00 0.09 0.03 25 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.01 -0.01 -0.03 26 6 -0.01 -0.01 -0.00 -0.04 0.03 -0.01 -0.06 0.11 0.10 27 6 -0.00 -0.00 -0.01 0.01 0.05 -0.03 -0.09 0.12 0.06 28 6 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.04 0.05 29 6 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.09 -0.03 0.01 30 6 -0.01 0.00 0.01 0.04 -0.04 0.02 -0.10 -0.19 0.01 31 6 -0.01 0.00 0.01 0.04 -0.03 0.02 -0.13 -0.17 0.02 32 1 0.01 -0.03 -0.01 -0.06 -0.08 -0.01 0.09 0.09 0.00 33 1 -0.00 0.00 0.00 0.04 -0.01 -0.03 -0.01 -0.01 0.07 34 1 -0.02 0.00 -0.02 0.02 0.07 0.01 -0.05 -0.03 -0.02 35 1 -0.14 0.12 -0.09 -0.36 0.41 -0.21 0.17 -0.29 0.07 36 1 -0.00 -0.19 0.12 -0.14 -0.07 0.13 0.13 -0.20 0.06 37 1 0.25 0.07 -0.05 0.27 0.16 -0.34 0.08 -0.10 0.27 38 1 0.00 -0.04 -0.04 0.02 -0.00 0.01 -0.15 0.21 0.08 39 1 0.03 -0.11 -0.00 -0.08 -0.00 -0.09 -0.02 0.01 0.01 40 1 -0.10 0.53 0.12 0.01 -0.02 -0.01 -0.00 0.03 0.00 41 1 0.07 -0.28 -0.05 -0.08 -0.04 -0.04 -0.01 0.04 0.01 42 1 -0.00 -0.03 -0.02 0.06 -0.01 0.00 0.00 0.08 0.03 43 1 0.01 -0.00 -0.01 0.07 0.27 0.01 0.09 0.10 -0.05 44 1 -0.01 0.05 0.03 -0.09 0.02 -0.00 -0.02 -0.04 -0.06 45 1 -0.02 -0.01 -0.00 -0.07 0.02 -0.01 -0.11 0.18 0.12 46 1 -0.00 -0.01 -0.01 0.03 0.08 -0.06 -0.13 0.17 0.12 47 1 -0.01 -0.00 0.01 -0.03 -0.05 0.05 -0.03 -0.03 0.02 48 1 0.01 0.00 0.00 0.09 -0.01 -0.00 -0.04 -0.03 0.01 22 23 24 A A A Frequencies -- 285.0200 291.0634 298.6986 Red. masses -- 6.4981 4.4222 8.3400 Frc consts -- 0.3110 0.2207 0.4384 IR Inten -- 1.0634 0.8829 5.0943 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.09 -0.02 -0.11 -0.09 0.01 -0.01 -0.01 -0.16 2 9 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.11 -0.01 -0.05 3 9 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.12 -0.03 0.10 4 8 -0.08 0.14 -0.07 -0.05 0.14 0.00 0.32 -0.23 0.25 5 7 -0.02 -0.03 -0.00 0.04 0.08 0.04 0.09 0.13 -0.00 6 7 0.06 0.09 0.02 -0.04 -0.11 0.01 0.08 0.06 -0.08 7 7 -0.01 -0.03 -0.00 0.01 0.07 0.02 0.01 0.16 -0.02 8 7 0.02 0.01 -0.01 -0.04 0.01 -0.03 -0.07 -0.02 0.01 9 7 -0.06 -0.16 0.02 0.10 0.01 -0.06 -0.05 -0.06 0.04 10 6 0.03 0.02 -0.04 0.00 0.02 -0.01 0.02 -0.04 0.11 11 6 0.06 0.01 -0.03 -0.01 -0.05 -0.02 0.03 -0.02 0.02 12 6 -0.00 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.07 0.06 13 6 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.02 14 6 -0.09 -0.03 -0.01 0.20 -0.18 0.09 0.13 -0.04 0.04 15 6 0.08 -0.03 -0.03 -0.04 -0.09 0.01 0.07 0.04 -0.11 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.03 -0.00 -0.02 18 6 0.03 0.15 0.04 -0.06 0.01 0.01 0.03 0.05 -0.01 19 6 0.00 0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 20 6 -0.00 0.02 0.00 0.00 0.01 0.01 -0.06 -0.03 -0.02 21 6 -0.01 -0.00 -0.01 0.01 0.07 0.02 0.05 0.04 0.01 22 6 0.02 0.30 0.06 -0.12 0.11 0.04 -0.03 0.08 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.02 -0.02 24 6 0.04 -0.09 0.00 -0.02 -0.01 -0.02 0.04 -0.02 0.04 25 6 0.01 -0.01 -0.01 -0.04 0.01 -0.03 -0.09 0.06 0.00 26 6 0.04 -0.20 -0.02 0.01 -0.02 -0.06 0.04 -0.06 0.03 27 6 -0.01 -0.20 -0.03 0.05 -0.02 -0.04 -0.02 -0.06 0.03 28 6 -0.01 0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 0.00 29 6 -0.07 -0.03 0.01 0.07 0.01 -0.01 -0.06 -0.02 0.01 30 6 -0.11 0.18 0.08 0.08 0.06 -0.02 -0.07 0.03 0.02 31 6 -0.12 0.15 0.08 0.10 0.06 -0.02 -0.09 0.03 0.01 32 1 0.06 0.06 -0.00 -0.07 -0.02 -0.05 0.13 -0.10 0.06 33 1 -0.01 0.00 0.02 0.00 -0.02 0.05 0.02 -0.01 0.09 34 1 -0.01 -0.06 -0.03 -0.04 0.03 0.01 -0.07 0.16 0.07 35 1 -0.07 -0.13 -0.06 0.20 -0.17 0.09 0.18 -0.04 0.08 36 1 -0.13 0.09 0.03 0.26 -0.45 0.03 0.18 -0.13 -0.03 37 1 -0.21 -0.08 -0.02 0.38 -0.05 0.28 0.17 -0.00 0.12 38 1 -0.12 0.14 0.04 -0.10 0.14 0.08 0.33 -0.26 -0.03 39 1 -0.00 0.00 0.01 0.01 0.01 0.01 -0.06 -0.00 -0.06 40 1 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 41 1 -0.00 0.03 0.00 0.00 0.02 0.01 -0.04 -0.03 -0.03 42 1 -0.02 0.01 -0.01 0.02 0.10 0.04 0.11 0.01 0.02 43 1 0.00 0.41 0.07 -0.16 0.20 0.06 -0.07 0.09 0.01 44 1 0.03 -0.01 -0.01 -0.08 -0.03 -0.07 -0.18 0.05 0.00 45 1 0.06 -0.34 -0.07 0.02 -0.05 -0.07 0.05 -0.08 0.02 46 1 -0.03 -0.31 -0.01 0.08 -0.02 -0.08 -0.05 -0.11 0.08 47 1 0.01 0.02 -0.02 0.00 -0.01 0.00 0.03 0.02 -0.04 48 1 -0.07 -0.04 0.00 0.05 0.01 -0.02 -0.08 -0.03 0.00 25 26 27 A A A Frequencies -- 318.1273 340.6998 369.2056 Red. masses -- 8.8786 8.0643 5.3479 Frc consts -- 0.5294 0.5515 0.4295 IR Inten -- 0.3750 11.4157 3.9669 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 -0.05 -0.00 0.02 -0.02 -0.00 -0.04 -0.02 2 9 0.31 0.08 -0.06 0.28 0.09 -0.07 0.04 -0.04 -0.01 3 9 0.04 0.05 -0.20 -0.03 0.02 -0.22 -0.08 0.10 -0.11 4 8 -0.19 -0.31 -0.12 -0.05 0.20 0.28 0.10 0.01 -0.01 5 7 -0.02 0.13 0.22 0.08 -0.04 -0.18 -0.11 -0.12 -0.04 6 7 0.04 -0.04 -0.04 -0.00 0.04 -0.01 0.02 -0.07 -0.02 7 7 0.03 0.03 0.17 0.00 0.06 -0.16 -0.04 -0.14 -0.01 8 7 -0.09 0.06 -0.09 0.05 -0.07 0.07 0.06 0.03 0.02 9 7 -0.03 -0.01 0.03 -0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.11 -0.05 0.04 -0.09 -0.06 0.12 0.06 0.09 0.00 11 6 -0.01 -0.03 0.02 -0.01 -0.05 0.03 -0.01 0.08 0.02 12 6 -0.00 0.06 0.04 -0.03 -0.04 0.03 0.13 0.07 -0.02 13 6 -0.08 -0.02 0.00 -0.06 -0.08 -0.00 -0.03 0.24 0.07 14 6 0.06 0.01 -0.01 -0.00 -0.04 0.02 0.07 0.04 0.08 15 6 0.03 -0.02 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.00 16 6 -0.02 -0.01 0.02 -0.05 -0.04 0.01 -0.03 0.09 0.03 17 6 -0.02 -0.01 -0.00 -0.05 -0.04 0.01 -0.07 0.14 0.07 18 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 19 6 -0.05 -0.05 0.06 -0.10 -0.02 0.10 -0.05 -0.05 0.03 20 6 -0.01 0.01 0.04 -0.07 0.02 0.09 -0.02 -0.21 0.03 21 6 -0.09 0.18 0.10 0.12 -0.13 -0.08 -0.07 -0.07 -0.03 22 6 0.01 0.07 -0.00 0.00 -0.02 -0.01 -0.02 0.07 0.01 23 6 -0.01 -0.01 0.03 -0.08 -0.00 0.06 -0.07 -0.13 0.01 24 6 0.03 -0.00 0.03 0.01 -0.00 0.02 0.00 -0.00 -0.00 25 6 -0.02 -0.03 -0.04 -0.03 0.05 0.02 0.08 -0.01 0.03 26 6 0.03 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.04 -0.00 -0.01 0.02 -0.00 0.01 0.00 28 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 31 6 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 32 1 0.06 -0.12 0.04 0.05 -0.10 0.05 -0.03 0.12 0.02 33 1 0.02 0.07 -0.15 -0.00 -0.15 -0.00 0.10 0.27 -0.18 34 1 0.19 0.04 0.10 -0.10 0.19 0.10 0.34 0.03 0.05 35 1 0.05 0.06 0.02 0.08 -0.08 0.07 0.07 0.05 0.08 36 1 0.08 -0.04 -0.04 0.01 0.04 -0.05 0.10 -0.08 0.05 37 1 0.11 0.02 -0.03 -0.10 -0.08 0.03 0.16 0.09 0.15 38 1 -0.01 -0.28 -0.16 -0.27 0.15 0.26 0.16 0.02 -0.03 39 1 -0.02 -0.04 -0.01 -0.07 -0.03 -0.00 -0.12 0.21 0.06 40 1 -0.06 -0.06 0.05 -0.09 0.00 0.12 0.00 -0.07 0.07 41 1 -0.06 0.01 0.05 -0.11 0.05 0.11 0.01 -0.35 -0.00 42 1 -0.14 0.31 0.13 0.20 -0.25 -0.10 -0.13 -0.08 -0.06 43 1 -0.01 0.13 0.01 0.01 -0.06 -0.02 -0.05 0.14 0.02 44 1 0.01 -0.15 -0.15 -0.10 0.14 0.11 0.17 0.04 0.07 45 1 0.04 -0.01 0.03 0.03 0.00 0.02 -0.00 -0.01 -0.00 46 1 -0.03 -0.03 0.07 -0.01 -0.02 0.03 -0.00 0.02 0.00 47 1 0.03 0.01 -0.03 0.02 0.01 -0.01 -0.00 0.01 0.00 48 1 -0.05 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 398.5337 406.9342 409.1736 Red. masses -- 6.5322 3.0438 4.7405 Frc consts -- 0.6113 0.2970 0.4676 IR Inten -- 0.5321 0.2765 5.5671 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.04 0.07 -0.02 -0.01 -0.01 -0.06 -0.06 -0.06 2 9 -0.02 0.00 0.05 -0.00 0.00 0.00 -0.01 0.01 -0.01 3 9 -0.08 0.00 -0.21 -0.00 -0.01 -0.02 -0.02 -0.07 -0.04 4 8 0.25 0.06 -0.04 0.02 0.00 -0.01 0.04 0.01 -0.01 5 7 -0.02 0.04 0.08 -0.00 -0.00 0.00 -0.02 -0.04 0.01 6 7 0.02 0.08 0.07 0.01 -0.02 -0.00 0.05 -0.09 -0.03 7 7 0.00 0.02 0.07 0.00 -0.01 0.00 0.01 -0.06 0.01 8 7 -0.04 0.04 -0.04 0.00 -0.00 0.00 0.03 -0.01 0.00 9 7 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 10 6 0.15 0.02 -0.10 0.01 0.01 -0.01 0.03 0.05 0.00 11 6 0.09 -0.04 -0.13 0.01 0.03 0.02 0.02 0.16 0.12 12 6 0.05 0.02 -0.03 0.01 0.01 -0.01 0.06 0.05 -0.03 13 6 0.08 -0.08 -0.01 0.01 -0.04 -0.01 0.05 -0.15 -0.03 14 6 -0.07 -0.13 -0.12 -0.00 0.04 0.03 0.01 0.22 0.15 15 6 0.03 -0.03 0.01 0.00 0.02 0.00 0.03 0.05 0.01 16 6 0.03 -0.04 0.02 0.01 -0.02 -0.00 0.02 -0.07 -0.03 17 6 -0.05 -0.10 0.04 0.00 -0.04 -0.01 0.02 -0.19 -0.03 18 6 0.02 0.03 0.06 0.00 -0.01 0.00 0.00 -0.03 0.00 19 6 -0.04 -0.02 0.09 -0.00 0.00 0.01 -0.01 0.01 0.00 20 6 -0.10 0.02 0.15 -0.01 0.03 0.02 -0.04 0.15 0.05 21 6 -0.04 0.09 0.04 -0.00 -0.00 0.00 -0.01 -0.03 0.01 22 6 0.03 -0.12 0.04 -0.01 0.00 0.01 -0.07 0.08 0.02 23 6 -0.13 0.00 0.10 -0.01 0.02 0.01 -0.05 0.11 0.03 24 6 -0.04 0.04 -0.05 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 25 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 26 6 -0.06 0.01 -0.05 0.02 -0.19 -0.07 -0.04 0.07 0.00 27 6 -0.00 -0.01 -0.08 -0.03 0.20 0.06 0.01 -0.05 -0.05 28 6 -0.03 -0.04 -0.01 -0.03 0.20 0.07 -0.01 -0.05 -0.02 29 6 0.03 0.01 -0.03 0.03 -0.19 -0.07 0.00 0.07 0.01 30 6 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 31 6 0.02 0.02 0.06 0.01 -0.01 -0.00 0.02 -0.02 0.01 32 1 0.03 0.02 -0.15 0.00 0.05 0.02 0.02 0.22 0.16 33 1 0.03 0.08 -0.00 0.01 0.01 -0.02 0.06 0.11 -0.16 34 1 0.07 -0.09 -0.07 0.02 -0.00 -0.01 0.20 0.03 0.02 35 1 -0.13 -0.25 -0.24 -0.00 0.04 0.03 0.03 0.26 0.19 36 1 -0.14 -0.07 0.03 -0.00 0.05 0.02 0.02 0.24 0.12 37 1 -0.13 -0.14 -0.09 -0.01 0.04 0.02 0.01 0.20 0.11 38 1 0.24 0.05 -0.03 0.01 -0.00 -0.02 -0.01 -0.01 -0.06 39 1 -0.12 -0.12 -0.03 0.00 -0.06 -0.02 0.03 -0.30 -0.07 40 1 0.06 -0.02 0.19 0.01 -0.01 0.01 0.02 -0.03 0.02 41 1 -0.13 0.07 0.17 -0.02 0.05 0.02 -0.05 0.25 0.07 42 1 -0.06 0.16 0.06 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 43 1 0.03 -0.22 0.05 -0.02 0.06 0.02 -0.11 0.15 0.06 44 1 -0.00 -0.06 -0.08 0.01 -0.01 0.00 0.07 -0.02 0.01 45 1 -0.11 0.00 -0.05 0.05 -0.42 -0.16 -0.07 0.14 0.03 46 1 0.02 -0.03 -0.13 -0.06 0.41 0.13 0.02 -0.09 -0.09 47 1 -0.05 -0.09 0.02 -0.07 0.41 0.15 -0.01 -0.12 -0.02 48 1 0.07 0.01 -0.03 0.07 -0.42 -0.15 0.00 0.16 0.04 31 32 33 A A A Frequencies -- 427.2611 444.2606 472.0930 Red. masses -- 2.4598 5.8667 5.2198 Frc consts -- 0.2646 0.6822 0.6854 IR Inten -- 3.1778 0.1468 0.5899 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.08 0.00 -0.03 0.03 0.04 -0.01 2 9 0.00 -0.01 -0.04 0.04 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.04 -0.04 0.07 -0.01 0.01 0.05 0.01 -0.00 -0.02 4 8 -0.06 0.04 0.08 -0.10 -0.06 0.00 0.02 0.01 -0.03 5 7 -0.05 -0.02 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 0.04 0.01 0.22 -0.07 0.09 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.00 8 7 0.00 0.04 -0.02 0.00 -0.02 0.01 0.01 -0.00 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.04 -0.04 0.04 -0.11 -0.03 10 6 0.00 -0.03 0.08 -0.02 -0.02 0.06 0.00 0.02 -0.02 11 6 0.02 -0.08 -0.01 0.11 0.04 0.00 -0.06 0.01 0.05 12 6 0.18 0.09 -0.01 -0.05 -0.02 0.05 -0.01 -0.00 -0.01 13 6 0.00 -0.02 0.02 -0.02 0.02 0.02 0.00 0.03 -0.01 14 6 -0.00 -0.06 -0.04 -0.01 0.02 0.03 0.02 0.05 0.04 15 6 0.01 -0.03 -0.01 0.13 0.01 -0.03 -0.03 -0.07 -0.00 16 6 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 0.00 17 6 0.03 -0.04 0.01 -0.00 0.10 0.02 0.00 -0.04 -0.02 18 6 -0.00 0.02 0.01 0.12 0.00 0.17 -0.06 0.05 -0.05 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.02 0.01 20 6 0.02 0.04 -0.04 0.03 -0.05 -0.05 -0.01 0.02 0.02 21 6 -0.05 0.02 -0.00 0.02 -0.02 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.00 0.02 -0.10 0.17 0.02 -0.11 -0.09 23 6 -0.01 0.04 -0.05 0.02 -0.04 -0.05 -0.00 0.02 0.03 24 6 -0.00 0.02 0.00 -0.05 0.15 -0.10 -0.04 0.27 0.15 25 6 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 26 6 -0.00 -0.01 -0.01 -0.11 0.01 -0.12 0.03 0.02 0.05 27 6 -0.00 0.00 -0.00 -0.02 0.05 -0.18 0.00 0.01 0.08 28 6 -0.00 -0.01 -0.00 -0.06 -0.08 -0.02 0.05 -0.17 -0.06 29 6 0.00 -0.02 -0.01 0.06 -0.03 -0.11 0.01 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 0.04 0.04 -0.01 0.09 0.02 31 6 -0.00 0.02 0.01 0.02 0.06 0.16 -0.06 0.29 0.04 32 1 0.03 -0.10 -0.01 0.19 0.01 0.06 -0.09 0.03 0.03 33 1 0.19 0.28 -0.46 -0.05 -0.07 0.17 -0.02 -0.02 0.04 34 1 0.59 0.20 0.20 -0.18 0.01 0.01 -0.05 -0.03 -0.04 35 1 0.00 -0.07 -0.04 -0.04 -0.06 -0.04 0.04 0.12 0.10 36 1 -0.01 -0.03 -0.04 -0.05 0.09 0.11 0.06 -0.00 -0.03 37 1 -0.02 -0.08 -0.06 -0.07 -0.00 0.03 0.08 0.06 0.02 38 1 -0.15 0.02 0.09 -0.08 -0.06 -0.03 0.02 0.01 -0.02 39 1 0.05 -0.08 0.02 -0.00 0.17 0.05 0.00 -0.11 -0.04 40 1 -0.04 -0.01 -0.10 -0.05 0.08 -0.05 0.04 -0.09 0.01 41 1 0.08 0.07 -0.06 0.06 -0.06 -0.06 -0.04 0.01 0.03 42 1 -0.09 0.06 -0.00 0.04 -0.05 -0.02 -0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.01 -0.11 -0.13 0.28 0.07 -0.10 -0.13 44 1 0.07 0.00 -0.01 -0.03 0.02 0.02 0.01 -0.00 0.01 45 1 -0.00 -0.03 -0.01 -0.22 -0.09 -0.15 0.10 -0.16 -0.01 46 1 0.00 -0.01 -0.01 0.03 -0.00 -0.26 0.02 -0.17 0.03 47 1 -0.00 -0.02 -0.00 -0.09 -0.20 0.01 0.10 -0.42 -0.17 48 1 0.01 -0.04 -0.02 0.19 -0.11 -0.13 0.01 -0.46 -0.12 34 35 36 A A A Frequencies -- 483.0708 522.3487 533.1345 Red. masses -- 3.1678 5.4396 6.3995 Frc consts -- 0.4355 0.8745 1.0717 IR Inten -- 8.9151 7.5082 27.4861 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.03 0.02 2 9 0.02 -0.04 -0.01 -0.17 -0.02 -0.09 0.12 -0.04 0.25 3 9 0.01 -0.02 0.00 0.24 0.05 -0.01 0.03 0.00 0.01 4 8 -0.01 -0.02 -0.00 0.01 0.01 0.11 0.13 0.03 0.12 5 7 0.00 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 0.00 0.02 6 7 0.02 0.00 0.03 0.04 -0.03 0.04 0.03 -0.07 0.03 7 7 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.00 0.04 8 7 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 9 7 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.02 -0.00 10 6 -0.01 0.03 0.01 -0.13 -0.03 -0.03 -0.14 -0.00 -0.11 11 6 -0.01 0.01 -0.05 -0.06 0.00 -0.02 -0.07 0.08 -0.09 12 6 -0.02 -0.00 0.05 0.03 -0.01 -0.10 -0.03 -0.04 -0.16 13 6 -0.04 0.20 0.05 -0.08 0.03 -0.14 -0.16 -0.03 -0.01 14 6 0.01 -0.05 -0.03 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 15 6 0.00 0.01 -0.01 -0.02 0.05 -0.00 -0.05 0.13 -0.00 16 6 -0.05 0.22 0.05 -0.04 0.02 -0.07 -0.02 -0.05 0.20 17 6 0.03 -0.18 -0.04 -0.02 0.03 -0.17 -0.12 -0.02 -0.04 18 6 0.02 -0.01 0.02 0.04 -0.02 0.04 0.03 -0.05 0.02 19 6 0.02 -0.15 -0.03 -0.04 -0.05 0.19 0.02 0.02 -0.07 20 6 -0.01 0.09 0.01 -0.04 -0.03 0.09 -0.07 0.04 -0.24 21 6 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.00 0.02 0.03 22 6 0.01 0.01 0.03 0.02 0.01 0.05 0.02 0.04 0.04 23 6 -0.02 0.11 0.02 0.12 -0.02 0.20 0.06 0.04 -0.13 24 6 0.00 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.03 -0.01 25 6 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.03 -0.00 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.01 28 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 31 6 0.00 -0.02 0.01 -0.00 -0.01 0.04 -0.01 0.03 0.04 32 1 -0.00 -0.01 -0.06 -0.02 -0.03 -0.01 -0.05 0.06 -0.09 33 1 -0.03 -0.02 0.16 0.07 0.01 -0.47 0.02 -0.07 -0.46 34 1 -0.13 -0.01 -0.00 0.33 0.07 0.06 0.23 -0.02 -0.05 35 1 0.01 -0.10 -0.06 0.02 -0.01 0.01 0.01 -0.11 -0.06 36 1 0.01 -0.10 -0.02 0.01 -0.03 -0.05 0.00 -0.09 -0.04 37 1 0.02 -0.02 0.04 0.00 -0.00 0.01 -0.01 0.02 0.11 38 1 -0.11 -0.06 -0.13 -0.10 -0.02 0.02 0.17 0.03 0.07 39 1 0.11 -0.57 -0.11 -0.07 0.02 -0.22 0.01 -0.01 0.08 40 1 0.08 -0.56 -0.13 0.04 -0.07 0.24 -0.20 0.02 -0.27 41 1 0.01 -0.00 -0.01 -0.35 -0.11 0.18 -0.05 0.05 -0.24 42 1 -0.00 -0.05 -0.03 -0.02 0.04 0.02 0.00 0.05 0.04 43 1 0.00 0.01 0.04 -0.02 0.04 0.08 -0.01 0.13 0.06 44 1 0.01 0.03 0.03 0.02 -0.02 -0.02 0.01 -0.04 -0.03 45 1 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 46 1 -0.00 0.01 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.01 47 1 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.02 -0.04 -0.02 48 1 0.02 0.03 -0.00 0.04 0.01 -0.03 0.03 -0.03 -0.03 37 38 39 A A A Frequencies -- 541.0180 569.3381 571.9839 Red. masses -- 8.7966 4.8703 6.9251 Frc consts -- 1.5170 0.9301 1.3349 IR Inten -- 10.8403 11.2513 2.5394 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.01 -0.05 0.08 -0.00 0.01 -0.02 2 9 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.00 -0.01 0.02 3 9 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 -0.01 4 8 0.00 -0.00 0.01 -0.01 -0.05 0.02 -0.00 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 7 0.04 0.00 0.02 -0.01 -0.01 -0.04 -0.03 0.03 -0.01 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 8 7 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 0.28 0.10 -0.15 0.02 -0.09 -0.05 -0.09 0.01 -0.12 10 6 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.02 -0.01 11 6 0.02 0.01 -0.02 0.05 0.11 -0.14 -0.04 -0.06 0.07 12 6 -0.00 -0.00 -0.00 0.01 0.04 0.06 0.00 -0.02 -0.02 13 6 -0.01 0.00 -0.00 0.01 -0.03 0.03 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.06 -0.07 0.00 0.02 0.02 15 6 0.01 0.03 -0.03 -0.03 0.18 -0.01 -0.00 -0.07 0.00 16 6 -0.01 0.00 0.00 -0.04 -0.07 -0.05 0.02 0.03 0.01 17 6 -0.00 0.00 -0.01 0.06 -0.00 0.05 -0.01 -0.00 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.11 -0.05 -0.01 0.02 -0.01 19 6 -0.00 -0.00 0.00 -0.06 0.01 0.01 0.03 -0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.06 0.00 0.05 -0.02 -0.00 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 22 6 0.06 -0.00 0.13 -0.03 0.09 -0.03 -0.01 -0.00 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 24 6 -0.24 -0.08 0.11 0.01 -0.11 -0.02 0.08 -0.05 0.10 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 26 6 -0.26 -0.05 0.00 -0.02 0.07 0.04 0.06 -0.02 0.10 27 6 -0.16 -0.08 0.15 -0.02 0.08 0.05 0.08 -0.00 0.08 28 6 -0.26 -0.02 -0.03 -0.02 -0.06 -0.03 -0.12 0.04 -0.18 29 6 -0.12 -0.07 0.16 -0.00 -0.06 -0.03 -0.07 0.07 -0.23 30 6 0.08 0.03 -0.05 0.02 -0.18 -0.08 -0.08 0.01 -0.15 31 6 0.29 0.05 -0.07 -0.01 0.27 0.13 0.23 -0.09 0.48 32 1 0.04 0.00 -0.00 0.06 0.06 -0.15 -0.05 -0.04 0.07 33 1 0.00 -0.00 -0.02 -0.00 0.05 0.10 0.00 -0.02 -0.01 34 1 0.01 0.00 0.00 -0.03 0.04 0.05 -0.00 -0.02 -0.02 35 1 -0.01 -0.04 -0.03 -0.03 -0.29 -0.21 0.02 0.14 0.10 36 1 -0.01 0.00 0.01 -0.05 -0.10 0.04 0.03 0.04 -0.04 37 1 -0.02 -0.01 0.01 -0.07 -0.01 0.14 0.04 0.00 -0.08 38 1 -0.01 -0.01 -0.01 -0.06 -0.07 -0.14 0.05 0.04 0.08 39 1 -0.00 -0.00 -0.01 0.05 0.02 0.05 -0.02 -0.01 -0.01 40 1 -0.01 -0.01 -0.00 -0.07 0.08 0.03 0.05 -0.03 -0.00 41 1 -0.01 -0.00 -0.00 0.09 0.01 0.04 -0.02 -0.00 -0.01 42 1 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 0.02 0.01 43 1 0.04 0.02 0.14 -0.00 0.20 -0.05 0.01 -0.06 -0.04 44 1 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 45 1 -0.17 -0.05 0.00 -0.04 0.35 0.14 0.24 0.06 0.13 46 1 -0.12 -0.05 0.08 -0.06 0.34 0.15 -0.02 -0.03 0.25 47 1 -0.37 -0.10 0.14 -0.05 0.17 0.04 -0.03 0.17 -0.32 48 1 -0.33 -0.09 0.14 -0.07 0.16 0.05 -0.24 0.09 -0.22 40 41 42 A A A Frequencies -- 579.3563 598.7895 615.8299 Red. masses -- 3.9321 2.5010 5.2190 Frc consts -- 0.7776 0.5283 1.1662 IR Inten -- 13.8071 32.7748 6.1999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.08 0.01 0.01 -0.03 -0.06 -0.04 0.10 2 9 -0.01 -0.03 0.06 0.04 0.02 -0.09 0.00 -0.05 -0.02 3 9 -0.01 0.01 -0.03 -0.00 -0.01 0.06 -0.01 0.05 0.01 4 8 -0.01 0.04 -0.02 0.05 0.04 -0.04 0.01 0.03 0.04 5 7 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 6 7 -0.00 0.06 0.06 -0.00 -0.01 0.02 0.04 0.03 -0.13 7 7 0.00 0.02 0.02 0.01 0.02 0.03 0.02 0.05 0.05 8 7 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 9 7 0.01 -0.08 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 10 6 0.02 -0.06 -0.01 -0.01 -0.01 -0.05 0.02 -0.11 -0.02 11 6 -0.03 -0.12 0.13 -0.03 -0.01 0.02 0.17 -0.03 0.06 12 6 0.00 -0.04 -0.04 -0.03 -0.05 -0.11 -0.01 -0.09 -0.10 13 6 0.02 0.02 -0.03 -0.05 -0.02 0.06 0.02 -0.06 -0.01 14 6 0.00 0.04 0.05 -0.00 0.01 0.01 0.01 0.04 0.04 15 6 0.02 -0.13 0.02 -0.02 -0.01 0.01 0.11 0.09 -0.02 16 6 0.05 0.09 0.03 -0.14 0.03 -0.00 -0.05 0.30 0.06 17 6 -0.04 0.00 -0.03 0.10 -0.02 0.08 0.00 -0.00 0.01 18 6 0.01 0.02 0.04 0.00 0.00 0.02 -0.01 -0.02 -0.08 19 6 0.07 -0.01 -0.01 -0.14 -0.04 0.02 0.01 0.00 -0.00 20 6 -0.05 -0.01 -0.03 0.10 0.01 0.05 -0.00 0.05 0.02 21 6 -0.00 0.02 0.01 0.01 0.03 0.02 0.01 0.05 0.03 22 6 0.01 -0.00 0.05 0.01 -0.00 0.02 -0.06 0.01 -0.09 23 6 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.04 -0.25 -0.05 24 6 0.01 -0.13 -0.08 0.00 0.00 -0.01 -0.02 0.00 0.02 25 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 -0.01 0.04 -0.02 0.01 0.00 -0.01 -0.05 -0.01 0.04 27 6 -0.02 0.05 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.03 28 6 0.04 -0.01 0.03 0.01 0.00 0.00 -0.06 -0.02 0.00 29 6 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 30 6 0.04 -0.19 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 31 6 -0.08 0.22 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.04 32 1 -0.04 -0.08 0.15 -0.05 0.01 0.01 0.23 -0.03 0.11 33 1 0.00 -0.04 -0.06 -0.02 -0.06 -0.09 -0.00 -0.08 -0.22 34 1 0.03 -0.04 -0.03 -0.01 -0.10 -0.12 0.09 -0.07 -0.05 35 1 0.01 0.26 0.17 0.01 0.06 0.05 -0.07 0.03 -0.03 36 1 0.03 0.11 -0.03 0.01 0.01 -0.02 -0.08 0.25 0.17 37 1 0.04 -0.02 -0.17 0.01 0.01 -0.02 -0.11 -0.06 -0.13 38 1 0.03 0.07 0.14 0.66 0.21 0.44 -0.35 -0.06 -0.09 39 1 -0.05 -0.01 -0.05 0.17 0.01 0.16 -0.02 0.03 -0.00 40 1 0.10 -0.08 -0.00 -0.20 -0.09 -0.06 0.02 -0.03 -0.00 41 1 -0.07 -0.01 -0.02 0.17 0.05 0.03 -0.05 0.37 0.09 42 1 0.00 0.05 0.02 0.03 0.06 0.05 0.05 0.14 0.09 43 1 -0.02 -0.16 0.08 -0.01 -0.01 0.03 0.01 0.12 -0.15 44 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 45 1 -0.10 0.36 0.09 0.00 0.01 -0.01 -0.03 -0.05 0.03 46 1 -0.05 0.37 0.06 0.00 0.01 -0.01 0.00 -0.03 0.02 47 1 -0.03 0.28 0.16 0.01 0.01 0.00 -0.07 -0.06 0.00 48 1 0.02 0.27 0.13 0.01 0.01 0.00 -0.05 -0.05 -0.01 43 44 45 A A A Frequencies -- 630.9687 635.9884 639.8521 Red. masses -- 3.8389 3.0902 1.8479 Frc consts -- 0.9005 0.7364 0.4458 IR Inten -- 4.7968 46.2765 83.6919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.10 -0.00 -0.03 -0.01 0.00 -0.00 0.01 2 9 -0.00 0.02 0.02 -0.03 -0.00 0.02 -0.01 -0.02 0.02 3 9 0.06 -0.02 0.00 -0.06 -0.02 -0.04 0.02 0.02 -0.01 4 8 -0.02 -0.01 -0.00 -0.08 -0.00 0.01 -0.06 -0.03 -0.02 5 7 -0.01 -0.00 -0.01 -0.02 -0.03 -0.03 0.01 0.02 -0.00 6 7 0.06 0.04 -0.12 0.00 -0.00 0.00 0.01 0.00 -0.01 7 7 -0.00 0.00 0.00 0.01 0.04 0.02 -0.02 -0.03 -0.03 8 7 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.02 9 7 0.04 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.01 -0.00 -0.07 0.02 -0.00 0.04 0.04 11 6 0.13 0.01 0.03 0.01 -0.09 0.04 -0.00 0.02 -0.02 12 6 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.02 0.07 0.08 13 6 -0.06 0.03 -0.02 0.07 0.03 -0.01 -0.01 -0.00 -0.03 14 6 0.02 0.03 0.04 -0.01 -0.03 -0.03 0.00 -0.02 -0.02 15 6 0.14 -0.09 -0.08 -0.04 0.22 0.05 0.01 -0.01 -0.02 16 6 -0.02 -0.08 0.00 0.11 0.03 -0.02 0.02 0.04 0.01 17 6 -0.06 0.05 -0.05 0.01 0.03 0.00 -0.02 -0.08 -0.07 18 6 -0.01 0.08 -0.04 0.03 -0.14 -0.02 0.00 0.01 0.00 19 6 -0.02 -0.07 0.01 0.12 -0.01 -0.03 0.02 0.04 0.02 20 6 -0.04 -0.08 -0.08 0.00 -0.06 0.03 -0.06 0.06 -0.02 21 6 0.00 0.00 0.00 0.02 0.03 0.01 -0.01 -0.04 -0.02 22 6 -0.04 -0.02 -0.07 -0.01 0.04 0.01 0.00 -0.00 -0.00 23 6 -0.01 0.23 0.06 -0.06 0.11 0.04 0.03 -0.14 -0.02 24 6 -0.01 -0.03 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 25 6 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.00 0.00 26 6 -0.05 -0.04 0.04 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 27 6 0.02 -0.02 0.02 -0.02 0.03 0.00 -0.00 -0.00 -0.00 28 6 -0.08 0.00 0.01 0.02 -0.03 -0.01 -0.00 0.00 0.00 29 6 -0.01 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 30 6 0.00 -0.03 -0.02 -0.00 0.05 0.02 0.00 -0.00 -0.00 31 6 0.01 0.03 -0.05 0.01 -0.02 0.00 0.00 0.00 -0.00 32 1 0.20 -0.01 0.07 0.04 -0.11 0.06 0.01 -0.01 -0.03 33 1 0.00 0.01 0.01 0.00 -0.01 -0.08 0.02 0.08 0.12 34 1 0.01 0.00 -0.01 0.06 0.00 0.02 -0.01 0.09 0.07 35 1 -0.02 -0.01 -0.02 -0.03 0.04 -0.01 0.01 -0.07 -0.03 36 1 -0.03 0.12 0.12 -0.03 0.08 -0.01 0.01 -0.05 -0.01 37 1 -0.04 -0.01 -0.02 -0.05 -0.09 -0.16 0.00 0.00 0.05 38 1 0.47 0.12 0.33 0.42 0.15 0.45 0.70 0.17 0.45 39 1 -0.02 -0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.04 -0.02 40 1 -0.04 -0.25 -0.08 0.26 -0.15 0.05 0.01 0.15 0.05 41 1 -0.06 -0.42 -0.13 0.05 -0.21 -0.01 -0.16 0.30 0.05 42 1 0.01 -0.00 0.00 0.05 0.07 0.05 -0.03 -0.09 -0.05 43 1 0.06 -0.14 -0.15 -0.08 0.34 0.06 0.01 -0.02 -0.01 44 1 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 -0.01 0.01 0.02 45 1 -0.05 0.02 0.06 0.00 -0.07 -0.05 -0.00 0.00 0.00 46 1 0.01 0.03 0.04 -0.00 -0.06 -0.04 -0.00 0.00 0.00 47 1 -0.10 0.07 0.05 0.04 -0.16 -0.05 -0.01 0.01 0.01 48 1 -0.06 0.08 0.02 0.03 -0.14 -0.04 -0.00 0.01 0.00 46 47 48 A A A Frequencies -- 658.6024 675.0693 686.8900 Red. masses -- 7.4479 3.7093 3.8076 Frc consts -- 1.9034 0.9960 1.0585 IR Inten -- 0.5722 37.3286 7.7503 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.00 0.02 2 9 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 9 -0.02 -0.00 -0.01 0.03 0.00 0.02 -0.09 -0.01 -0.03 4 8 -0.01 -0.00 0.00 0.05 0.03 -0.04 -0.06 -0.03 0.08 5 7 -0.00 -0.00 -0.00 0.15 0.13 0.15 0.04 0.04 0.04 6 7 0.01 -0.04 0.07 -0.01 0.05 0.00 0.03 -0.11 -0.03 7 7 0.00 0.00 0.00 -0.09 -0.05 -0.06 0.03 0.03 0.03 8 7 0.00 -0.00 0.00 0.08 0.15 0.09 0.09 0.10 0.09 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.03 -0.03 -0.03 -0.09 -0.01 -0.02 11 6 -0.04 -0.00 -0.01 0.03 -0.09 0.07 -0.04 0.08 -0.06 12 6 -0.00 -0.00 -0.00 0.05 -0.04 0.02 -0.06 -0.05 -0.11 13 6 0.02 0.01 0.00 -0.02 -0.02 0.00 0.06 -0.02 -0.01 14 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 15 6 -0.04 0.04 0.04 0.01 0.04 0.03 -0.02 0.02 -0.04 16 6 0.02 -0.00 -0.01 -0.05 -0.00 0.01 0.08 0.06 -0.01 17 6 0.02 -0.01 0.01 -0.02 0.01 -0.00 0.07 0.03 0.03 18 6 0.01 -0.01 0.04 0.03 -0.11 -0.02 -0.04 0.19 0.04 19 6 0.02 0.01 -0.00 -0.05 -0.02 0.01 0.10 0.01 -0.03 20 6 0.01 0.01 0.02 -0.00 -0.00 -0.03 0.06 -0.02 0.08 21 6 0.00 -0.00 0.00 -0.13 -0.10 -0.13 -0.06 -0.07 -0.06 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.04 -0.00 23 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.05 0.01 0.01 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 25 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.04 -0.06 -0.08 -0.07 26 6 -0.15 -0.12 0.28 -0.01 0.03 0.02 0.01 -0.06 -0.03 27 6 0.36 0.05 0.03 -0.00 0.03 0.01 -0.00 -0.05 -0.01 28 6 -0.30 -0.05 -0.00 -0.00 -0.02 -0.01 0.00 0.04 0.01 29 6 0.20 0.12 -0.25 0.01 -0.02 -0.01 -0.01 0.04 0.02 30 6 -0.03 0.01 -0.06 -0.01 0.03 0.01 0.01 -0.06 -0.02 31 6 -0.15 0.06 -0.24 0.00 -0.00 -0.01 0.00 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.03 -0.06 0.08 -0.01 0.04 -0.06 33 1 -0.00 -0.00 -0.02 0.07 -0.16 0.09 -0.02 -0.12 -0.27 34 1 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.08 -0.02 -0.04 35 1 0.00 -0.01 -0.01 -0.03 0.10 0.04 0.02 -0.09 -0.03 36 1 0.00 -0.04 -0.04 -0.02 0.11 0.01 0.01 -0.08 -0.01 37 1 0.00 -0.00 -0.00 -0.02 -0.07 -0.17 0.00 0.07 0.16 38 1 0.00 0.00 0.01 -0.09 0.01 -0.02 0.06 -0.01 0.10 39 1 0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 0.04 0.01 40 1 0.04 0.03 0.02 -0.11 -0.04 -0.05 0.23 -0.06 0.07 41 1 0.03 0.03 0.02 -0.01 -0.03 -0.03 0.13 -0.01 0.06 42 1 0.00 0.00 0.00 -0.44 -0.39 -0.41 -0.22 -0.23 -0.20 43 1 -0.07 0.02 0.13 -0.06 0.23 0.03 0.09 -0.35 -0.06 44 1 -0.00 -0.00 -0.00 -0.12 -0.12 -0.13 -0.21 -0.25 -0.22 45 1 -0.08 -0.11 0.28 -0.01 -0.03 -0.01 0.01 0.04 0.01 46 1 0.34 0.03 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.01 47 1 -0.27 -0.02 -0.06 0.01 -0.11 -0.03 -0.02 0.20 0.07 48 1 0.14 0.11 -0.25 0.02 -0.10 -0.04 -0.04 0.18 0.07 49 50 51 A A A Frequencies -- 700.1756 713.5893 720.7057 Red. masses -- 4.3131 5.6310 4.9029 Frc consts -- 1.2458 1.6894 1.5004 IR Inten -- 27.7686 6.6888 8.3826 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 -0.02 -0.04 -0.02 -0.01 0.05 2 9 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 3 9 0.03 0.01 0.01 0.07 0.01 0.02 -0.05 -0.00 -0.01 4 8 0.01 -0.00 -0.01 0.05 0.04 -0.09 0.00 0.01 0.01 5 7 -0.13 -0.10 -0.12 -0.03 -0.05 -0.04 0.01 -0.01 0.01 6 7 -0.02 0.08 0.02 0.01 -0.21 -0.03 0.07 0.04 -0.07 7 7 0.18 0.16 0.14 0.03 0.05 0.03 -0.02 0.01 0.00 8 7 0.13 0.09 0.12 0.01 0.03 0.01 -0.02 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 10 6 0.04 0.03 0.03 0.09 -0.04 0.02 -0.06 -0.00 -0.03 11 6 0.01 -0.00 0.00 0.06 -0.14 0.08 -0.06 -0.07 0.05 12 6 -0.03 0.07 0.02 0.07 0.02 0.11 -0.00 -0.10 -0.09 13 6 -0.02 0.04 0.01 -0.04 0.05 0.03 -0.05 0.34 0.06 14 6 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.01 0.02 15 6 0.02 -0.08 0.00 -0.06 0.30 0.12 0.06 0.02 -0.09 16 6 -0.02 -0.04 -0.00 -0.05 -0.07 0.00 0.07 -0.27 -0.06 17 6 -0.03 -0.02 -0.01 -0.07 -0.03 -0.00 0.08 -0.08 -0.03 18 6 0.02 -0.10 -0.02 -0.06 0.20 0.02 0.04 -0.01 0.00 19 6 -0.03 0.01 0.01 -0.07 0.00 0.01 0.01 0.08 0.02 20 6 -0.03 0.02 -0.03 -0.06 0.03 -0.06 0.02 0.14 0.07 21 6 -0.00 -0.05 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.00 22 6 -0.00 0.02 0.00 0.01 -0.08 -0.03 -0.00 -0.01 0.00 23 6 0.02 -0.02 -0.01 0.04 -0.02 -0.01 0.00 -0.13 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.10 0.04 0.01 0.01 -0.01 25 6 -0.12 -0.17 -0.12 -0.04 -0.01 -0.02 -0.00 0.02 -0.00 26 6 -0.01 0.04 0.01 0.03 -0.10 -0.04 -0.02 -0.01 0.01 27 6 -0.00 0.04 0.01 0.02 -0.10 -0.02 -0.02 -0.00 -0.01 28 6 0.00 -0.03 -0.01 0.01 0.08 0.02 -0.02 -0.00 0.01 29 6 0.01 -0.02 -0.01 -0.02 0.08 0.03 -0.02 -0.00 0.00 30 6 -0.01 0.04 0.01 0.02 -0.13 -0.05 -0.00 -0.01 0.00 31 6 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.01 -0.01 32 1 -0.00 0.01 -0.01 0.05 -0.11 0.09 0.04 -0.06 0.14 33 1 -0.07 0.21 0.08 0.02 0.13 0.27 0.01 -0.15 -0.10 34 1 -0.05 0.08 0.01 -0.06 0.01 0.06 0.01 -0.14 -0.10 35 1 0.00 -0.00 -0.00 -0.08 0.08 -0.04 0.04 0.16 0.14 36 1 0.01 -0.01 0.00 -0.07 0.18 0.06 0.05 -0.00 -0.11 37 1 0.01 0.00 0.01 -0.07 -0.17 -0.31 0.06 -0.02 -0.10 38 1 -0.10 -0.04 -0.12 -0.08 0.02 -0.04 -0.06 -0.00 -0.01 39 1 -0.03 -0.06 -0.02 -0.05 -0.10 -0.01 0.15 -0.43 -0.10 40 1 -0.07 0.06 -0.01 -0.17 0.08 -0.05 -0.02 0.47 0.15 41 1 -0.06 0.01 -0.02 -0.10 -0.02 -0.05 0.08 -0.07 0.02 42 1 0.00 -0.10 -0.03 0.02 0.03 0.01 -0.03 0.04 -0.01 43 1 -0.03 0.14 0.02 -0.02 0.01 -0.01 0.00 0.09 -0.00 44 1 -0.42 -0.48 -0.39 -0.09 -0.07 -0.07 0.02 0.02 0.00 45 1 -0.00 -0.01 -0.00 0.04 -0.06 -0.02 -0.04 -0.03 0.00 46 1 0.00 0.01 -0.00 0.01 -0.08 -0.01 -0.03 -0.01 -0.01 47 1 0.01 -0.11 -0.04 -0.02 0.29 0.09 -0.03 -0.01 0.03 48 1 0.02 -0.11 -0.04 -0.06 0.29 0.11 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 737.6657 753.3592 768.1108 Red. masses -- 2.0417 6.9120 4.3287 Frc consts -- 0.6546 2.3113 1.5047 IR Inten -- 24.9421 4.1939 32.2413 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.06 2 9 0.00 -0.00 0.01 -0.03 0.04 -0.20 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.00 0.03 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.02 -0.02 0.06 0.06 0.04 -0.05 5 7 -0.00 0.01 0.00 0.03 -0.02 0.02 -0.02 0.09 0.00 6 7 -0.01 0.07 0.00 -0.03 0.02 0.03 0.09 0.01 -0.09 7 7 0.00 -0.01 -0.00 -0.03 0.02 0.00 0.04 -0.07 -0.01 8 7 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.06 -0.08 0.02 9 7 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 -0.00 0.01 -0.02 -0.01 -0.06 0.05 -0.01 11 6 -0.03 0.01 -0.01 0.01 0.07 -0.05 -0.16 -0.13 0.10 12 6 -0.02 0.02 -0.01 0.03 -0.13 -0.06 -0.15 0.22 -0.06 13 6 0.01 -0.03 -0.01 0.02 0.03 0.18 0.02 -0.07 0.03 14 6 -0.00 0.01 0.00 0.00 0.04 0.02 -0.03 -0.08 -0.05 15 6 0.01 -0.06 -0.03 -0.01 -0.05 0.01 0.02 0.09 -0.13 16 6 -0.00 0.02 0.00 0.08 -0.02 -0.05 0.01 0.04 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.15 0.35 -0.06 -0.03 0.11 18 6 0.02 -0.07 -0.01 -0.01 -0.03 -0.00 0.05 0.04 0.03 19 6 0.00 -0.01 0.00 0.17 0.07 -0.12 0.04 0.01 -0.04 20 6 0.01 -0.01 0.01 -0.17 -0.00 -0.02 -0.01 -0.03 0.01 21 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.05 0.05 22 6 0.03 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.03 23 6 -0.01 0.01 0.00 0.04 -0.00 -0.03 0.00 0.02 -0.01 24 6 -0.02 0.13 0.04 -0.01 0.02 0.01 0.03 -0.03 -0.03 25 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.06 0.02 26 6 0.01 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.03 27 6 0.01 -0.07 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.03 28 6 -0.01 0.07 0.03 0.00 0.02 -0.00 -0.02 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.02 -0.14 -0.05 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.00 0.04 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.02 32 1 -0.02 0.02 0.00 -0.01 0.04 -0.08 -0.05 -0.05 0.23 33 1 -0.02 0.01 -0.03 0.05 -0.18 -0.06 -0.15 0.22 -0.06 34 1 -0.01 0.03 -0.01 0.04 -0.18 -0.08 -0.12 0.27 -0.03 35 1 0.03 0.02 0.04 0.00 -0.08 -0.04 0.08 0.26 0.23 36 1 0.03 -0.05 -0.05 -0.01 -0.02 0.07 0.12 -0.14 -0.35 37 1 0.03 0.03 0.05 -0.01 0.08 0.15 0.13 -0.08 -0.23 38 1 -0.00 -0.01 -0.02 0.12 0.02 0.13 -0.07 0.00 -0.14 39 1 0.01 0.05 -0.00 -0.29 -0.20 0.37 -0.08 0.09 0.15 40 1 0.01 -0.03 0.00 0.21 0.11 -0.08 0.07 -0.05 -0.04 41 1 0.01 0.02 0.01 0.04 -0.01 -0.08 0.05 0.12 0.02 42 1 0.01 -0.01 0.01 -0.05 0.05 -0.03 0.04 -0.13 0.04 43 1 -0.16 0.82 0.12 -0.03 0.10 0.02 0.02 -0.02 0.02 44 1 0.01 -0.00 0.01 -0.01 0.02 -0.02 0.06 -0.03 0.06 45 1 0.02 -0.26 -0.09 0.02 -0.05 -0.03 -0.08 0.07 0.06 46 1 0.03 -0.21 -0.07 0.02 -0.05 -0.02 -0.07 0.08 0.03 47 1 -0.02 0.11 0.04 0.00 0.01 -0.00 -0.02 -0.01 0.03 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 -0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 777.6754 784.4094 785.6906 Red. masses -- 2.0377 6.4885 4.0507 Frc consts -- 0.7261 2.3522 1.4733 IR Inten -- 48.5715 10.3651 0.9576 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.06 -0.01 -0.03 -0.01 0.01 -0.06 2 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.04 5 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 0.03 6 7 -0.01 -0.03 0.02 -0.01 -0.02 0.14 -0.07 -0.01 0.06 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.08 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.08 0.01 9 7 0.01 0.01 -0.00 0.17 0.05 -0.08 -0.02 -0.01 0.01 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 11 6 0.03 0.02 -0.01 0.00 0.02 -0.02 0.21 -0.02 0.03 12 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.19 0.17 -0.17 13 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.08 0.02 14 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.05 -0.02 -0.02 15 6 -0.00 -0.01 0.03 -0.03 -0.03 0.13 0.02 -0.05 0.17 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.01 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 -0.03 0.15 0.01 0.14 0.02 -0.09 -0.04 -0.03 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 20 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.05 0.02 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.06 22 6 0.04 -0.15 -0.04 0.05 0.07 -0.11 -0.02 0.02 -0.04 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 24 6 0.03 -0.11 -0.05 0.18 0.08 -0.07 -0.02 0.02 0.02 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.05 0.02 26 6 0.00 0.02 0.03 0.03 -0.09 0.28 0.01 0.01 -0.03 27 6 -0.02 0.02 0.00 -0.22 0.02 -0.16 0.03 -0.01 0.03 28 6 0.02 -0.06 -0.01 0.02 -0.05 0.22 0.01 0.02 -0.02 29 6 -0.01 -0.06 -0.03 -0.17 0.04 -0.13 0.02 0.01 0.02 30 6 -0.02 0.10 0.04 -0.09 -0.06 0.03 0.01 -0.02 -0.02 31 6 0.02 -0.03 -0.01 0.13 0.05 -0.06 -0.02 0.00 0.01 32 1 0.01 -0.00 -0.04 -0.07 -0.00 -0.09 0.16 -0.15 -0.08 33 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.01 -0.17 0.14 -0.21 34 1 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.12 0.20 -0.13 35 1 -0.01 -0.04 -0.04 -0.02 -0.07 -0.06 -0.12 -0.21 -0.26 36 1 -0.02 0.02 0.05 -0.03 -0.01 0.05 -0.14 0.21 0.32 37 1 -0.02 0.01 0.03 -0.03 0.01 0.04 -0.15 -0.13 -0.11 38 1 0.02 -0.00 0.01 0.02 -0.00 0.02 0.04 0.00 0.03 39 1 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.05 -0.22 -0.02 40 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.09 0.03 41 1 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.05 -0.21 -0.04 42 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.15 0.01 43 1 -0.18 0.81 0.11 0.03 -0.27 -0.09 0.00 -0.07 -0.06 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.01 0.07 45 1 -0.05 0.26 0.12 -0.23 -0.24 0.23 0.06 -0.05 -0.05 46 1 -0.08 0.29 0.11 -0.39 -0.21 0.07 0.05 -0.07 -0.01 47 1 0.02 0.02 0.01 0.12 -0.04 0.08 0.01 -0.00 -0.03 48 1 -0.02 0.03 0.01 -0.02 0.01 -0.15 -0.01 -0.03 0.01 58 59 60 A A A Frequencies -- 836.2098 844.0326 851.3212 Red. masses -- 1.4138 1.4430 1.3690 Frc consts -- 0.5825 0.6057 0.5846 IR Inten -- 0.2977 77.3758 13.6996 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.02 -0.12 -0.03 -0.00 -0.00 0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 23 6 -0.00 0.02 0.00 -0.02 0.10 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.10 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.03 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.01 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 38 1 -0.05 -0.02 -0.05 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 39 1 -0.08 0.40 0.07 -0.04 0.19 0.03 -0.00 0.00 0.00 40 1 0.11 -0.60 -0.13 -0.13 0.74 0.16 -0.00 0.01 0.00 41 1 -0.10 0.60 0.13 -0.09 0.55 0.12 -0.00 0.01 0.00 42 1 -0.02 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.02 0.02 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.09 0.60 0.23 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.23 -0.08 47 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.09 0.60 0.22 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.24 -0.09 61 62 63 A A A Frequencies -- 870.7304 872.6304 881.7440 Red. masses -- 1.4303 1.6295 4.8339 Frc consts -- 0.6389 0.7311 2.2143 IR Inten -- 17.2337 38.9263 37.5632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.15 -0.03 -0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.03 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.04 -0.00 0.10 7 7 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.03 0.03 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.01 0.08 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 -0.08 -0.01 0.15 0.02 -0.09 19 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.10 -0.01 -0.01 -0.00 0.01 0.01 -0.00 22 6 0.01 0.00 -0.00 -0.05 0.01 0.01 0.33 0.10 -0.12 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.02 0.11 0.04 0.03 0.07 -0.00 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.05 -0.00 -0.09 27 6 0.00 0.00 0.00 0.01 -0.09 -0.05 0.06 -0.06 0.10 28 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.10 29 6 -0.00 0.00 0.01 0.01 -0.10 -0.06 0.02 -0.08 0.14 30 6 0.00 -0.00 -0.00 -0.02 0.07 0.03 0.02 0.04 -0.00 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.00 32 1 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.10 0.05 -0.01 33 1 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 34 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.00 0.03 35 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.04 0.06 36 1 -0.00 0.01 0.01 -0.01 0.01 0.02 0.04 -0.10 -0.13 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.05 0.02 0.01 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 41 1 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.06 -0.01 42 1 0.51 0.62 0.54 0.03 0.04 0.03 -0.03 -0.03 -0.04 43 1 0.01 0.01 -0.01 -0.06 -0.08 0.02 0.55 0.10 -0.29 44 1 0.06 0.08 0.07 0.01 0.00 0.00 -0.01 -0.00 -0.01 45 1 0.00 -0.00 -0.00 -0.02 0.10 0.05 0.02 0.15 -0.04 46 1 0.01 -0.03 -0.01 -0.09 0.55 0.17 0.05 0.13 0.15 47 1 -0.00 -0.00 -0.00 0.00 0.12 0.04 -0.22 0.12 0.06 48 1 0.00 -0.04 -0.01 -0.10 0.70 0.23 -0.17 0.14 0.23 64 65 66 A A A Frequencies -- 909.2328 919.7777 929.9678 Red. masses -- 1.4169 2.4088 4.8937 Frc consts -- 0.6901 1.2007 2.4936 IR Inten -- 6.4000 16.0538 3.3784 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.12 0.02 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.13 0.01 -0.21 7 7 0.03 0.02 0.01 0.03 0.01 -0.05 0.01 0.00 -0.01 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 -0.00 -0.15 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.01 0.02 -0.11 -0.05 0.18 -0.03 -0.01 0.03 13 6 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.02 0.03 0.04 0.04 0.03 15 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.05 16 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 21 6 0.02 0.02 0.01 0.03 -0.00 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 0.33 0.04 0.25 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 0.03 25 6 -0.10 -0.11 -0.10 0.00 0.02 0.03 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.06 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.05 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.02 0.07 29 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 32 1 0.00 -0.01 -0.00 0.06 -0.10 -0.03 0.02 -0.12 -0.09 33 1 -0.00 -0.00 -0.06 -0.03 -0.03 -0.49 -0.02 0.01 -0.11 34 1 0.05 0.02 0.06 0.39 0.25 0.52 0.08 0.06 0.10 35 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.06 -0.11 -0.13 36 1 -0.00 0.01 0.01 -0.04 0.10 0.13 -0.07 0.15 0.25 37 1 -0.00 -0.00 0.00 -0.05 -0.01 0.00 -0.10 -0.01 0.04 38 1 0.00 0.00 -0.01 0.10 0.04 -0.11 0.00 0.01 -0.01 39 1 0.00 -0.00 0.00 0.04 -0.02 0.07 0.01 -0.02 0.00 40 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.00 0.00 41 1 0.01 0.01 0.00 0.07 0.05 0.03 0.00 0.04 0.01 42 1 -0.07 -0.09 -0.08 0.08 -0.03 -0.02 0.01 -0.01 -0.00 43 1 -0.00 0.00 -0.00 -0.08 -0.00 -0.01 0.62 0.11 0.03 44 1 0.52 0.61 0.54 -0.15 -0.09 -0.07 -0.02 -0.01 -0.00 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 -0.01 0.07 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.06 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.14 0.10 0.04 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.08 0.08 -0.11 67 68 69 A A A Frequencies -- 975.9948 980.4374 980.8259 Red. masses -- 1.6630 3.7268 1.3292 Frc consts -- 0.9333 2.1107 0.7534 IR Inten -- 1.7475 21.9786 0.0309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 0.00 5 7 0.02 -0.02 -0.02 -0.06 -0.00 0.07 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.03 -0.02 -0.00 -0.12 0.10 0.02 -0.00 0.00 0.00 8 7 -0.08 0.05 0.02 0.26 -0.16 -0.08 0.01 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.05 0.09 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 11 6 0.02 0.01 0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.02 -0.01 -0.01 -0.03 0.03 0.00 -0.00 0.00 13 6 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.05 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 17 6 0.02 -0.11 -0.02 0.01 -0.09 -0.02 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.07 0.04 -0.01 0.05 0.04 0.00 -0.00 -0.00 21 6 0.01 0.03 -0.04 -0.02 -0.08 0.13 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 25 6 0.00 -0.04 0.04 -0.03 0.16 -0.16 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.11 0.04 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.11 -0.04 29 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.05 0.06 0.00 -0.06 -0.03 0.00 0.00 0.00 33 1 0.02 -0.06 -0.02 -0.01 -0.01 -0.03 0.00 -0.00 0.00 34 1 0.00 -0.06 -0.03 0.06 -0.05 0.05 0.00 -0.00 0.00 35 1 -0.02 0.04 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 36 1 -0.00 0.04 -0.02 -0.01 0.02 0.05 0.00 -0.00 -0.00 37 1 0.00 -0.09 -0.16 -0.02 0.01 0.04 0.00 -0.00 -0.00 38 1 0.04 -0.01 -0.15 -0.07 -0.02 -0.01 -0.00 -0.00 0.00 39 1 -0.18 0.75 0.11 -0.17 0.60 0.07 0.00 -0.00 0.00 40 1 -0.02 0.08 -0.02 -0.05 0.07 -0.04 0.00 -0.00 0.00 41 1 0.11 -0.46 -0.08 0.07 -0.34 -0.05 0.00 0.00 0.00 42 1 0.08 -0.03 -0.04 -0.30 0.13 0.10 -0.01 0.00 0.00 43 1 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 44 1 0.05 -0.07 0.02 -0.19 0.26 -0.06 -0.00 0.01 -0.00 45 1 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.08 -0.61 -0.23 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.02 47 1 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.10 0.67 0.24 48 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.08 0.03 70 71 72 A A A Frequencies -- 993.8265 998.6329 1001.4760 Red. masses -- 2.4743 2.5390 1.3326 Frc consts -- 1.4399 1.4919 0.7875 IR Inten -- 25.1676 42.9285 0.4198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.07 -0.00 -0.00 -0.00 3 9 -0.05 -0.00 -0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 8 7 0.04 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.14 -0.02 0.00 0.05 -0.01 0.00 0.00 0.00 11 6 0.05 0.09 0.08 0.03 0.07 0.04 0.00 0.00 0.00 12 6 0.03 -0.04 0.03 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 -0.05 -0.05 0.01 0.05 0.01 -0.04 0.00 -0.00 0.00 14 6 0.00 -0.13 -0.06 -0.01 -0.08 -0.04 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.03 -0.00 -0.04 0.00 0.00 -0.00 17 6 0.00 0.04 0.03 -0.02 0.05 -0.01 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.00 0.10 -0.05 0.04 -0.18 -0.00 -0.00 0.00 20 6 0.02 0.01 -0.10 -0.01 -0.07 0.19 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 23 6 0.03 -0.00 0.02 -0.05 -0.00 -0.04 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 -0.02 0.04 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.12 -0.05 28 6 0.02 0.00 0.02 0.02 -0.00 0.01 0.00 -0.01 -0.01 29 6 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.10 0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.32 0.22 0.00 0.28 0.14 -0.00 0.00 0.00 33 1 0.05 -0.10 -0.01 -0.01 -0.03 -0.15 -0.00 -0.00 -0.00 34 1 0.04 -0.13 -0.01 0.11 -0.04 0.08 0.00 -0.00 0.00 35 1 -0.03 0.18 0.07 0.01 0.12 0.07 0.00 -0.00 0.00 36 1 0.04 0.03 -0.21 0.04 -0.03 -0.19 0.00 -0.00 -0.00 37 1 0.08 -0.22 -0.43 0.08 -0.10 -0.23 0.00 -0.00 -0.00 38 1 0.14 -0.01 -0.19 0.10 0.00 -0.02 0.00 -0.00 -0.00 39 1 0.24 -0.28 0.14 -0.22 -0.29 -0.33 0.00 -0.00 0.00 40 1 0.22 -0.05 0.24 -0.29 0.02 -0.42 0.00 -0.00 0.00 41 1 0.04 0.14 -0.09 -0.08 0.08 0.25 -0.00 0.00 -0.00 42 1 -0.07 0.04 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.04 0.02 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.00 0.02 -0.06 -0.02 46 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.09 0.71 0.21 47 1 0.03 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.06 0.01 48 1 0.00 0.02 -0.02 0.00 0.01 -0.02 0.10 -0.59 -0.20 73 74 75 A A A Frequencies -- 1020.6637 1036.1969 1038.7308 Red. masses -- 2.5138 2.9477 2.2290 Frc consts -- 1.5429 1.8647 1.4170 IR Inten -- 35.1581 8.0079 55.3800 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 0.02 -0.06 5 7 0.00 0.04 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.00 -0.00 -0.01 -0.02 0.00 -0.05 0.02 0.02 -0.07 7 7 0.04 0.01 -0.06 0.00 0.00 -0.01 -0.03 0.00 0.03 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.11 0.04 0.01 0.03 0.03 -0.03 0.09 0.14 11 6 0.02 0.08 -0.00 -0.00 0.01 0.03 -0.04 -0.02 0.13 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.01 -0.01 -0.05 -0.05 13 6 0.08 0.07 0.03 0.02 -0.00 0.00 0.03 -0.02 0.01 14 6 -0.08 -0.02 -0.05 0.00 -0.01 -0.03 -0.02 0.04 -0.12 15 6 0.03 0.01 0.05 0.01 -0.00 0.03 0.07 0.01 0.10 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.02 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.17 -0.01 0.01 -0.03 27 6 0.01 -0.00 0.01 -0.12 0.05 -0.15 0.02 -0.01 0.02 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 0.01 -0.01 0.02 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.01 0.01 -0.02 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.36 0.11 -0.03 -0.01 -0.00 -0.02 -0.38 -0.05 33 1 -0.12 0.09 -0.34 -0.01 -0.02 -0.07 0.01 -0.13 -0.10 34 1 0.24 0.08 0.21 0.05 -0.04 0.01 0.02 -0.10 -0.06 35 1 0.12 0.09 0.18 0.01 -0.06 -0.05 0.11 -0.42 -0.23 36 1 0.11 -0.28 -0.39 -0.00 -0.05 -0.01 0.01 -0.37 -0.06 37 1 0.17 0.12 0.09 -0.01 0.01 0.03 -0.05 0.21 0.45 38 1 -0.09 -0.01 0.16 0.02 0.00 -0.03 0.04 0.02 -0.11 39 1 -0.04 0.20 0.04 -0.00 -0.02 -0.01 0.01 -0.09 -0.04 40 1 -0.05 -0.01 0.11 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.12 -0.01 0.01 -0.01 -0.07 0.01 0.00 42 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 43 1 0.03 0.00 -0.02 -0.06 -0.02 0.09 -0.09 -0.03 0.07 44 1 -0.08 0.01 0.04 -0.02 0.01 0.00 0.04 -0.01 -0.03 45 1 -0.01 0.00 -0.00 0.40 -0.02 0.19 -0.08 -0.01 -0.04 46 1 0.00 -0.01 0.01 0.06 0.10 -0.45 -0.00 -0.02 0.06 47 1 0.02 -0.01 0.02 0.03 0.16 -0.41 -0.01 -0.02 0.06 48 1 -0.02 0.01 -0.03 0.37 0.02 0.22 -0.06 -0.00 -0.02 76 77 78 A A A Frequencies -- 1057.5639 1078.9176 1085.7729 Red. masses -- 3.8118 2.9335 2.3887 Frc consts -- 2.5118 2.0119 1.6591 IR Inten -- 39.8037 74.9222 47.1305 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.07 -0.02 -0.04 0.02 -0.01 0.02 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.00 -0.01 0.05 -0.02 0.17 7 7 -0.20 -0.06 0.28 -0.07 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.13 -0.03 0.08 0.15 0.04 -0.01 0.09 0.10 11 6 0.03 0.06 -0.01 -0.04 -0.04 -0.01 0.04 -0.05 -0.01 12 6 -0.03 0.08 0.00 -0.11 -0.05 -0.01 -0.02 -0.03 -0.04 13 6 -0.04 0.03 0.00 0.15 0.01 -0.00 0.04 -0.01 0.01 14 6 -0.05 -0.01 -0.02 0.09 -0.02 0.05 -0.02 0.01 0.01 15 6 0.03 -0.01 0.03 -0.08 0.00 -0.10 -0.03 0.03 -0.13 16 6 0.00 -0.01 0.01 0.01 0.02 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 -0.00 0.02 -0.02 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.17 -0.03 -0.14 0.09 -0.02 -0.07 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.06 -0.03 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.06 0.18 0.08 -0.14 -0.02 -0.09 0.29 -0.17 0.15 33 1 -0.03 0.06 0.05 -0.09 0.04 -0.32 -0.00 -0.07 -0.09 34 1 -0.16 0.38 0.09 0.20 -0.09 0.09 0.04 -0.09 -0.04 35 1 0.06 0.07 0.11 -0.14 0.03 -0.12 0.05 0.03 0.08 36 1 0.05 -0.12 -0.20 -0.08 0.31 0.31 0.02 -0.05 -0.05 37 1 0.09 0.06 0.03 -0.12 -0.19 -0.23 0.04 0.06 0.08 38 1 -0.10 -0.00 0.15 0.11 -0.01 -0.15 0.07 0.01 -0.12 39 1 0.00 0.09 0.04 -0.12 -0.08 -0.10 -0.02 -0.04 -0.04 40 1 0.03 0.02 -0.01 -0.10 -0.04 0.08 -0.03 -0.01 -0.00 41 1 0.01 -0.02 0.02 0.12 0.06 -0.12 -0.05 0.00 -0.01 42 1 0.35 -0.17 -0.14 0.22 -0.10 -0.06 0.01 0.00 -0.01 43 1 0.07 0.02 -0.06 -0.15 -0.05 0.16 0.50 0.18 -0.53 44 1 0.39 -0.12 -0.23 0.11 -0.03 -0.08 0.02 -0.01 -0.02 45 1 0.07 0.00 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.01 0.02 -0.06 -0.03 -0.03 0.10 0.01 0.04 -0.12 47 1 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.02 48 1 0.04 0.01 0.00 -0.08 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1124.6424 1137.2352 1145.4607 Red. masses -- 1.9737 1.9596 2.3961 Frc consts -- 1.4708 1.4932 1.8523 IR Inten -- 34.4788 19.5240 70.7628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.02 0.01 -0.01 0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.01 4 8 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.04 0.03 -0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.04 6 7 0.07 0.02 -0.01 -0.05 -0.01 -0.02 -0.06 -0.02 0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.03 -0.11 -0.06 0.07 0.00 -0.06 -0.10 0.12 11 6 -0.06 -0.00 0.03 0.13 -0.11 -0.11 0.02 0.13 0.08 12 6 0.03 0.03 0.04 0.01 0.00 0.00 0.04 0.00 -0.04 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.03 0.02 0.02 -0.01 14 6 0.02 0.02 -0.02 -0.11 0.04 0.07 0.04 -0.04 -0.06 15 6 0.07 -0.00 0.07 -0.00 0.02 0.04 -0.07 -0.02 -0.12 16 6 0.00 0.02 -0.08 0.00 0.01 -0.03 -0.01 0.01 -0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 -0.03 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.01 19 6 -0.07 -0.02 0.05 -0.03 -0.01 0.02 -0.03 -0.01 0.01 20 6 0.05 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 0.03 22 6 -0.04 -0.00 -0.02 0.04 0.00 0.03 0.04 0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.00 -0.02 24 6 -0.04 -0.02 0.03 0.01 0.01 -0.03 0.02 0.02 -0.04 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 0.03 0.00 0.01 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.03 -0.02 -0.01 0.03 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 32 1 -0.20 -0.03 -0.10 0.27 -0.15 -0.02 0.29 0.11 0.30 33 1 0.03 0.02 0.06 0.02 -0.04 -0.01 0.11 -0.28 0.06 34 1 -0.04 0.03 0.01 -0.01 -0.05 -0.03 -0.18 0.25 -0.02 35 1 -0.02 -0.12 -0.12 0.13 0.21 0.37 -0.02 -0.08 -0.13 36 1 -0.02 -0.02 0.08 0.09 -0.17 -0.29 -0.01 0.03 0.03 37 1 -0.07 0.00 0.05 0.19 0.17 0.14 -0.04 -0.08 -0.08 38 1 -0.01 -0.00 0.07 0.12 0.01 -0.15 -0.07 0.02 0.12 39 1 -0.26 -0.04 -0.14 -0.14 -0.05 -0.11 -0.16 0.00 -0.12 40 1 0.11 -0.03 0.23 0.06 -0.01 0.10 0.17 -0.01 0.20 41 1 0.69 0.17 -0.19 0.34 0.08 -0.09 0.33 0.08 -0.10 42 1 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.20 0.13 0.03 43 1 0.18 0.08 -0.21 -0.19 -0.10 0.22 -0.11 -0.04 0.15 44 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.00 45 1 0.13 0.02 0.01 -0.17 -0.03 0.01 -0.19 -0.03 0.01 46 1 -0.00 0.01 -0.04 0.09 0.04 -0.09 0.08 0.03 -0.05 47 1 -0.00 -0.01 0.03 0.09 0.05 -0.11 0.08 0.05 -0.10 48 1 0.09 0.02 -0.02 -0.17 -0.03 0.02 -0.19 -0.04 0.03 82 83 84 A A A Frequencies -- 1152.7697 1175.1853 1182.2927 Red. masses -- 1.4110 1.7242 1.7295 Frc consts -- 1.1047 1.4030 1.4244 IR Inten -- 5.7680 60.6883 27.8428 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 -0.00 -0.00 0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 5 7 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.05 -0.01 -0.07 6 7 -0.05 -0.01 -0.02 0.02 0.01 -0.01 0.04 0.01 -0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.00 0.03 0.00 -0.00 0.03 -0.04 -0.00 0.07 11 6 0.04 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.00 -0.09 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.03 13 6 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.09 0.01 0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.01 0.03 0.00 -0.02 0.06 15 6 -0.02 -0.00 -0.00 0.02 0.00 0.03 0.05 -0.00 0.08 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.10 0.02 0.01 -0.01 17 6 -0.01 -0.00 -0.00 0.05 0.01 0.01 0.01 0.00 0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.02 0.00 -0.03 21 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.04 0.00 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.06 0.02 0.00 0.01 24 6 0.06 0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 25 6 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.04 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.08 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.12 0.00 0.05 -0.11 0.03 -0.11 -0.22 0.01 -0.24 33 1 0.03 -0.08 0.00 -0.00 0.00 -0.02 0.11 -0.38 -0.07 34 1 -0.04 0.05 -0.01 0.00 -0.04 -0.02 -0.18 0.41 0.07 35 1 0.03 0.05 0.08 -0.02 0.07 0.04 -0.07 0.16 0.09 36 1 0.02 -0.03 -0.07 0.00 0.05 0.01 0.00 0.13 0.01 37 1 0.05 0.02 0.01 0.01 -0.02 -0.05 0.01 -0.07 -0.13 38 1 0.02 0.01 -0.02 -0.01 -0.00 -0.04 0.08 0.01 -0.10 39 1 -0.04 -0.01 -0.04 0.29 0.02 0.25 0.01 -0.01 0.01 40 1 0.05 -0.00 0.05 0.60 -0.01 0.51 -0.18 -0.01 -0.12 41 1 0.10 0.02 -0.03 -0.31 -0.08 0.07 -0.17 -0.03 0.01 42 1 -0.04 0.03 0.01 0.08 -0.08 0.03 -0.40 0.34 -0.02 43 1 -0.05 -0.01 0.06 0.02 0.01 -0.02 0.04 0.02 -0.05 44 1 0.02 -0.01 -0.01 0.07 -0.02 -0.05 -0.01 -0.04 0.05 45 1 0.33 0.05 -0.05 0.01 0.00 0.00 0.04 0.00 0.00 46 1 -0.35 -0.19 0.44 0.02 0.01 -0.03 0.04 0.03 -0.07 47 1 -0.29 -0.14 0.29 0.01 0.00 0.00 0.01 -0.00 0.01 48 1 0.48 0.08 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 85 86 87 A A A Frequencies -- 1187.1244 1212.2589 1215.5274 Red. masses -- 1.8796 1.2688 2.3720 Frc consts -- 1.5607 1.0986 2.0648 IR Inten -- 36.4505 18.8332 22.2320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.02 0.01 -0.04 5 7 -0.03 0.05 -0.03 -0.00 -0.00 -0.01 0.01 0.01 0.02 6 7 0.01 0.01 -0.01 0.01 0.00 0.01 0.03 0.01 -0.02 7 7 -0.01 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.01 0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.01 9 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.01 10 6 -0.02 -0.01 0.04 -0.02 0.00 -0.03 0.09 -0.00 0.19 11 6 -0.02 0.02 -0.03 0.00 -0.01 0.01 -0.05 0.02 -0.08 12 6 0.03 -0.04 0.01 0.01 0.01 0.01 -0.04 -0.04 -0.06 13 6 0.02 0.00 0.01 0.03 0.01 -0.00 -0.14 -0.04 0.02 14 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.01 -0.04 0.05 15 6 0.02 -0.00 0.03 0.00 0.00 -0.00 0.02 0.00 0.04 16 6 0.02 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.09 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.08 18 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.01 19 6 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.07 0.02 -0.02 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.04 -0.00 0.04 21 6 -0.07 -0.05 0.13 -0.00 -0.00 0.01 0.02 0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 23 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 25 6 0.08 0.04 -0.13 0.00 0.00 -0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.02 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 -0.01 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.00 30 6 0.00 0.00 0.00 -0.09 -0.03 0.04 -0.03 -0.01 0.02 31 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 32 1 -0.07 0.00 -0.08 0.02 -0.00 0.02 -0.22 -0.00 -0.24 33 1 0.07 -0.20 0.00 0.02 -0.04 -0.00 -0.10 0.18 0.01 34 1 -0.01 0.03 0.02 -0.02 0.03 0.01 0.09 -0.11 -0.04 35 1 -0.03 0.06 0.02 0.01 -0.02 -0.01 -0.08 0.16 0.07 36 1 -0.00 0.06 0.01 0.00 -0.02 -0.00 -0.00 0.15 0.02 37 1 -0.00 -0.04 -0.07 -0.00 0.01 0.02 0.01 -0.09 -0.14 38 1 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.04 39 1 -0.06 -0.01 -0.06 0.06 0.00 0.07 -0.32 -0.01 -0.37 40 1 -0.15 -0.00 -0.12 -0.05 -0.00 -0.03 0.25 0.01 0.13 41 1 0.03 0.01 -0.02 -0.09 -0.02 0.01 0.42 0.09 -0.07 42 1 0.35 -0.44 0.16 -0.01 0.00 0.01 0.01 0.02 -0.02 43 1 0.01 0.01 -0.02 0.06 0.02 -0.05 0.07 0.03 -0.08 44 1 0.54 -0.15 -0.37 0.02 -0.01 -0.01 -0.06 0.02 0.04 45 1 0.01 0.00 0.00 -0.40 -0.04 -0.04 -0.13 -0.01 -0.02 46 1 0.01 0.01 -0.02 -0.15 -0.12 0.30 -0.02 -0.02 0.05 47 1 0.00 -0.00 0.01 0.32 0.22 -0.50 0.11 0.08 -0.17 48 1 -0.00 0.00 -0.00 0.50 0.06 0.06 0.16 0.02 0.02 88 89 90 A A A Frequencies -- 1241.8571 1244.1245 1251.0552 Red. masses -- 2.5204 2.0688 1.8287 Frc consts -- 2.2901 1.8867 1.6863 IR Inten -- 77.8328 12.9623 1.3155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.02 0.01 -0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.03 0.01 0.03 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 7 0.04 0.01 0.02 0.01 -0.00 0.02 -0.03 -0.00 -0.03 7 7 0.02 -0.03 0.01 -0.03 0.04 -0.02 0.01 -0.02 0.01 8 7 0.01 0.03 -0.04 -0.02 -0.04 0.06 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.03 -0.05 -0.02 0.03 -0.04 -0.01 0.02 10 6 -0.07 -0.04 0.05 0.09 0.05 -0.06 -0.03 -0.01 0.01 11 6 -0.04 0.05 -0.03 0.01 -0.06 0.04 0.02 0.01 -0.01 12 6 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.00 -0.00 13 6 0.05 0.00 0.01 -0.06 -0.01 -0.00 0.01 0.00 -0.00 14 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.01 0.01 15 6 0.03 -0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.02 16 6 0.02 0.01 -0.03 -0.03 -0.01 0.04 0.01 0.00 -0.01 17 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.02 -0.02 0.06 19 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 20 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.08 0.03 -0.06 0.02 0.01 -0.02 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 24 6 -0.12 -0.03 0.04 -0.03 -0.01 0.00 0.13 0.04 -0.06 25 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 -0.04 -0.03 0.06 -0.04 -0.02 0.05 -0.02 -0.01 0.03 27 6 -0.09 -0.02 0.01 -0.06 -0.01 -0.00 -0.01 0.01 -0.03 28 6 0.07 0.02 -0.01 0.04 0.01 -0.02 -0.02 0.01 -0.03 29 6 0.06 0.03 -0.05 0.04 0.01 -0.02 0.01 -0.01 0.04 30 6 0.17 0.06 -0.09 0.14 0.05 -0.07 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.01 32 1 0.04 -0.15 -0.06 -0.09 0.17 0.08 0.00 -0.03 -0.05 33 1 -0.00 0.07 0.06 -0.01 -0.03 -0.07 0.02 -0.03 0.01 34 1 -0.01 -0.19 -0.11 0.02 0.22 0.14 -0.02 -0.03 -0.03 35 1 -0.06 0.08 0.02 0.04 -0.10 -0.06 0.00 0.04 0.04 36 1 0.01 0.08 -0.01 -0.01 -0.07 0.05 0.01 0.00 -0.04 37 1 -0.01 -0.07 -0.10 -0.03 0.06 0.10 0.03 -0.00 -0.02 38 1 -0.10 -0.00 0.13 0.11 0.00 -0.14 -0.02 0.00 0.02 39 1 0.03 -0.00 0.03 -0.06 0.00 -0.07 0.02 -0.00 0.03 40 1 -0.12 -0.00 -0.08 0.16 0.00 0.11 -0.04 -0.00 -0.03 41 1 -0.03 -0.00 -0.01 0.04 0.00 0.02 -0.00 0.00 -0.00 42 1 0.26 -0.22 0.00 -0.36 0.31 -0.01 0.12 -0.11 0.01 43 1 -0.37 -0.13 0.32 -0.07 -0.03 0.06 0.50 0.17 -0.42 44 1 -0.31 0.14 0.15 0.42 -0.19 -0.21 -0.14 0.06 0.07 45 1 -0.20 -0.05 0.07 -0.27 -0.05 0.05 -0.44 -0.05 0.01 46 1 -0.23 -0.10 0.21 -0.20 -0.10 0.21 -0.18 -0.11 0.25 47 1 0.10 0.03 -0.04 0.05 0.01 -0.01 -0.05 -0.03 0.04 48 1 0.12 0.04 -0.05 -0.02 0.00 -0.03 -0.30 -0.06 0.02 91 92 93 A A A Frequencies -- 1267.4840 1277.7950 1324.9672 Red. masses -- 1.6734 1.7623 5.0331 Frc consts -- 1.5839 1.6953 5.2059 IR Inten -- 12.2315 18.5991 78.8083 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.02 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.02 -0.03 4 8 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 5 7 0.01 -0.07 0.07 0.01 0.04 -0.05 -0.00 -0.00 0.01 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.07 -0.06 0.00 -0.03 0.03 -0.01 0.01 -0.00 8 7 -0.03 -0.03 0.06 0.02 0.01 -0.02 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.04 -0.04 0.05 0.09 0.03 0.06 0.01 -0.01 0.08 11 6 -0.01 0.05 -0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.02 12 6 -0.02 0.05 -0.02 0.00 -0.05 -0.01 0.00 0.01 -0.01 13 6 -0.01 0.01 -0.05 -0.11 0.00 -0.11 -0.08 0.01 -0.12 14 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 16 6 0.04 0.02 -0.06 0.04 0.02 -0.07 -0.09 0.03 -0.23 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.14 -0.05 0.14 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.01 20 6 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.16 0.02 0.05 21 6 0.06 -0.01 -0.05 -0.04 0.01 0.02 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.37 0.07 -0.02 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 -0.18 -0.07 -0.12 0.22 0.03 -0.07 0.20 0.04 33 1 -0.11 0.34 0.08 0.03 -0.13 -0.05 0.01 -0.00 -0.04 34 1 0.07 -0.29 -0.13 -0.00 0.17 0.08 -0.02 -0.11 -0.07 35 1 -0.03 0.07 0.04 0.02 -0.03 -0.02 -0.00 0.00 -0.01 36 1 0.01 0.05 -0.04 -0.01 -0.01 0.05 -0.00 0.00 0.03 37 1 0.02 -0.04 -0.08 -0.01 0.02 0.05 -0.03 0.00 0.02 38 1 -0.10 -0.01 0.11 0.02 -0.01 -0.12 -0.00 0.01 0.02 39 1 0.27 0.00 0.30 0.49 0.00 0.53 -0.37 -0.07 -0.06 40 1 -0.20 0.00 -0.17 -0.20 0.01 -0.22 0.16 0.00 0.12 41 1 0.13 0.03 -0.04 0.35 0.07 -0.06 -0.54 -0.16 0.28 42 1 -0.25 0.28 -0.07 0.09 -0.10 0.04 0.01 0.00 -0.01 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.00 -0.00 0.01 44 1 0.39 -0.16 -0.20 -0.16 0.06 0.09 0.01 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 47 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.03 -0.00 0.00 94 95 96 A A A Frequencies -- 1329.4228 1337.8485 1342.7539 Red. masses -- 1.5532 3.0496 1.7874 Frc consts -- 1.6173 3.2160 1.8988 IR Inten -- 11.1857 45.1677 29.1705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 5 7 0.00 0.01 -0.00 -0.04 0.15 -0.12 -0.03 0.02 0.02 6 7 0.05 0.01 0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.09 0.09 -0.01 -0.04 0.06 -0.03 8 7 0.00 -0.00 -0.00 0.12 -0.01 -0.11 0.05 0.01 -0.06 9 7 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.05 0.00 -0.04 -0.10 -0.04 0.05 11 6 -0.02 -0.01 -0.00 -0.01 0.08 0.03 0.01 -0.10 -0.05 12 6 0.00 -0.01 -0.00 0.02 -0.06 0.07 0.02 -0.01 -0.01 13 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 0.07 14 6 0.01 0.00 0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 16 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.01 -0.02 17 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 18 6 -0.08 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 21 6 -0.00 0.00 0.00 -0.05 0.01 0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.04 24 6 -0.05 0.04 -0.13 0.00 0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.03 -0.15 0.20 -0.01 -0.07 0.08 26 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.03 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.04 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.01 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 0.01 0.00 0.16 -0.51 -0.14 -0.19 0.76 0.27 33 1 -0.01 0.02 0.01 0.04 -0.03 -0.12 -0.04 0.16 0.12 34 1 0.01 0.01 0.01 0.13 -0.33 -0.01 0.02 -0.16 -0.07 35 1 -0.02 -0.00 -0.02 -0.03 0.03 0.03 0.04 -0.05 -0.07 36 1 0.00 0.00 0.01 0.03 0.02 -0.11 -0.04 -0.03 0.17 37 1 -0.02 -0.01 -0.00 0.05 -0.04 -0.10 -0.10 0.05 0.15 38 1 0.00 0.00 -0.01 -0.05 -0.01 0.08 0.09 0.01 -0.11 39 1 0.01 0.00 0.00 0.02 0.00 0.04 -0.05 0.00 -0.08 40 1 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.05 0.00 -0.04 41 1 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.03 42 1 -0.00 -0.00 0.00 0.07 -0.09 0.03 0.10 -0.08 -0.00 43 1 -0.04 -0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.01 44 1 0.01 -0.01 0.00 0.43 -0.37 -0.00 0.18 -0.15 0.00 45 1 0.55 0.06 0.04 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 46 1 -0.25 -0.18 0.43 0.01 0.00 -0.01 0.01 0.01 -0.01 47 1 0.18 0.13 -0.28 -0.01 -0.00 0.01 -0.01 -0.01 0.02 48 1 -0.47 -0.07 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1353.4036 1362.6858 1379.9514 Red. masses -- 3.9434 1.5057 3.8215 Frc consts -- 4.2558 1.6473 4.2876 IR Inten -- 3.9484 5.9695 26.2383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 5 7 -0.01 -0.01 0.01 0.03 0.07 -0.05 0.00 -0.13 0.15 6 7 -0.08 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.09 -0.09 8 7 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.12 -0.14 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.01 0.00 -0.05 0.01 -0.01 0.01 0.02 0.03 11 6 0.03 0.00 0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.01 12 6 -0.00 0.03 0.01 0.03 -0.15 -0.04 -0.00 -0.01 -0.10 13 6 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.04 0.04 -0.17 14 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.09 -0.03 0.07 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 -0.01 0.09 18 6 0.16 0.02 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.07 -0.01 0.09 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.11 -0.03 0.05 21 6 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.03 -0.09 0.07 22 6 0.01 0.01 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.03 -0.14 24 6 0.02 -0.06 0.18 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.04 -0.03 0.08 26 6 -0.16 -0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 27 6 0.01 0.05 -0.12 0.00 0.01 -0.01 0.00 0.00 -0.00 28 6 0.01 0.03 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.07 0.02 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 30 6 0.16 -0.07 0.26 0.01 -0.01 0.02 0.00 -0.00 0.00 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.02 0.04 -0.02 0.13 -0.10 0.07 0.05 -0.05 0.01 33 1 0.05 -0.13 -0.07 -0.24 0.73 0.37 -0.05 0.01 0.31 34 1 -0.02 -0.07 -0.04 0.09 0.31 0.19 -0.08 0.70 0.19 35 1 0.03 0.01 0.03 -0.02 -0.01 -0.03 -0.02 0.03 0.01 36 1 -0.01 -0.00 0.00 0.02 -0.01 -0.02 -0.00 0.03 0.00 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.00 -0.00 0.01 38 1 -0.01 -0.00 0.02 0.10 0.01 -0.17 0.06 0.01 -0.07 39 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.03 -0.01 0.05 40 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.01 -0.01 41 1 0.00 0.00 -0.00 -0.07 -0.01 0.01 0.07 0.01 0.00 42 1 0.02 -0.02 -0.00 -0.06 0.05 0.01 0.17 -0.22 0.10 43 1 -0.03 0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 0.02 -0.02 -0.00 -0.04 0.02 0.01 0.11 -0.09 0.01 45 1 0.26 0.05 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 46 1 -0.11 -0.03 0.05 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 0.28 0.22 -0.50 0.00 0.01 -0.02 -0.00 -0.00 0.00 48 1 -0.46 -0.03 -0.12 -0.02 -0.00 -0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1381.9479 1388.2649 1406.0362 Red. masses -- 3.6797 5.5554 1.2999 Frc consts -- 4.1404 6.3082 1.5140 IR Inten -- 16.0145 8.6008 9.3217 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 5 7 0.01 -0.09 0.09 -0.01 0.05 -0.04 0.01 -0.00 -0.00 6 7 -0.04 -0.01 -0.01 -0.15 -0.02 -0.08 -0.00 0.00 -0.01 7 7 -0.00 0.05 -0.05 -0.00 -0.02 0.02 0.01 -0.01 -0.00 8 7 -0.00 0.08 -0.10 0.00 -0.04 0.05 -0.00 0.01 -0.01 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.02 -0.00 -0.05 -0.07 -0.02 0.03 0.03 0.01 -0.02 11 6 0.06 0.05 0.07 0.07 -0.00 0.02 -0.05 0.01 -0.03 12 6 -0.01 -0.01 -0.04 0.02 -0.02 0.01 -0.01 0.00 0.00 13 6 -0.05 -0.04 0.18 0.04 0.03 -0.08 -0.01 -0.01 0.01 14 6 -0.03 -0.01 0.02 -0.02 -0.01 -0.02 0.02 -0.08 -0.10 15 6 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.01 -0.01 0.04 16 6 0.11 0.04 -0.09 -0.05 -0.02 0.03 0.01 0.00 -0.00 17 6 -0.09 0.00 -0.09 0.05 -0.00 0.05 -0.02 -0.00 -0.01 18 6 0.08 0.01 0.06 0.30 0.03 0.21 0.02 0.00 0.01 19 6 -0.09 0.01 -0.11 0.05 -0.00 0.06 -0.02 0.00 -0.01 20 6 0.14 0.04 -0.05 -0.08 -0.02 0.02 0.02 0.00 -0.00 21 6 0.02 -0.07 0.06 -0.01 0.04 -0.03 0.00 -0.02 0.02 22 6 -0.01 0.00 -0.02 -0.06 0.00 -0.08 -0.01 -0.00 0.00 23 6 -0.01 -0.04 0.15 0.01 0.02 -0.08 -0.00 -0.00 0.01 24 6 -0.06 0.00 -0.04 -0.18 0.01 -0.12 -0.01 -0.00 -0.01 25 6 -0.03 -0.01 0.05 0.02 -0.00 -0.02 -0.01 0.01 0.00 26 6 0.02 0.00 0.00 0.06 0.01 0.00 0.00 0.00 -0.00 27 6 -0.02 -0.02 0.04 -0.09 -0.05 0.12 -0.01 -0.00 0.01 28 6 -0.01 -0.02 0.05 -0.05 -0.07 0.16 -0.00 -0.00 0.01 29 6 0.05 0.01 -0.00 0.18 0.03 -0.01 0.01 0.00 -0.00 30 6 -0.02 0.01 -0.04 -0.05 0.04 -0.14 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.22 -0.31 -0.37 -0.25 0.17 -0.16 0.29 -0.10 0.21 33 1 -0.02 -0.01 0.13 -0.04 0.19 0.05 0.00 -0.01 -0.03 34 1 -0.09 0.50 0.15 0.05 -0.20 -0.06 -0.01 0.03 0.01 35 1 0.03 -0.05 0.05 0.08 0.03 0.08 0.06 0.47 0.24 36 1 0.03 -0.05 -0.13 -0.04 0.00 0.04 -0.23 0.31 0.36 37 1 0.10 -0.01 -0.12 0.06 0.04 0.06 -0.03 0.11 0.51 38 1 0.14 0.02 -0.20 0.01 -0.00 -0.02 0.01 0.00 -0.01 39 1 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.02 40 1 0.07 0.01 0.03 -0.06 -0.00 -0.03 0.02 -0.00 0.02 41 1 -0.11 -0.02 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 42 1 0.08 -0.13 0.08 -0.02 0.05 -0.04 -0.03 0.01 0.02 43 1 0.02 0.02 -0.05 0.12 0.06 -0.24 0.01 0.01 -0.02 44 1 0.06 -0.05 0.00 -0.04 0.02 0.01 0.02 -0.00 -0.01 45 1 0.08 0.01 0.01 0.25 0.03 0.01 0.01 0.00 -0.00 46 1 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 47 1 0.07 0.04 -0.08 0.26 0.15 -0.31 0.02 0.01 -0.02 48 1 -0.03 -0.00 -0.01 -0.14 -0.01 -0.04 -0.01 -0.00 -0.00 103 104 105 A A A Frequencies -- 1407.3253 1420.7105 1448.4201 Red. masses -- 1.6575 3.3356 1.4198 Frc consts -- 1.9342 3.9667 1.7550 IR Inten -- 13.1034 53.8786 180.3951 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.01 -0.00 -0.02 0.02 0.02 0.04 -0.05 -0.03 5 7 0.01 -0.01 0.00 -0.08 -0.03 0.10 -0.04 0.01 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.01 -0.12 0.12 -0.02 -0.00 0.02 -0.01 8 7 -0.00 0.02 -0.02 0.03 -0.12 0.11 0.01 -0.03 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.04 -0.01 0.05 -0.03 -0.02 -0.03 0.12 -0.01 11 6 -0.11 -0.02 -0.10 -0.05 0.02 -0.01 0.03 -0.03 -0.00 12 6 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 -0.05 -0.03 13 6 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.06 0.06 0.01 -0.00 0.00 -0.01 -0.01 -0.01 15 6 0.04 -0.01 0.07 0.01 -0.00 0.02 -0.01 0.00 -0.00 16 6 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 0.05 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.02 0.00 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.01 -0.02 0.02 -0.04 0.18 -0.16 0.00 0.03 -0.03 22 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.01 0.01 0.19 -0.13 -0.04 0.01 -0.02 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.57 0.01 0.51 0.23 -0.16 0.13 -0.10 0.09 -0.05 33 1 0.02 -0.07 -0.08 0.06 -0.26 0.19 -0.01 -0.08 0.17 34 1 -0.03 0.05 0.01 0.08 0.25 0.11 0.10 0.24 0.14 35 1 -0.16 -0.20 -0.25 -0.05 0.03 -0.04 0.10 -0.02 0.08 36 1 0.14 -0.15 -0.13 0.02 0.01 -0.02 -0.06 0.05 0.08 37 1 -0.16 -0.12 -0.23 -0.05 -0.02 0.01 0.10 0.04 0.00 38 1 -0.11 -0.01 0.16 0.21 0.02 -0.32 -0.50 -0.07 0.72 39 1 0.01 -0.00 0.01 0.02 0.00 0.03 0.01 -0.01 0.03 40 1 0.03 0.00 0.02 0.02 -0.00 0.03 0.02 -0.00 0.05 41 1 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.07 -0.02 0.03 42 1 -0.03 0.01 0.02 0.43 -0.23 -0.15 0.05 -0.01 -0.04 43 1 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.03 -0.01 -0.02 -0.24 0.05 0.19 0.04 -0.03 -0.00 45 1 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 0.04 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1461.4238 1475.1869 1490.9936 Red. masses -- 3.2915 3.6551 1.1425 Frc consts -- 4.1419 4.6864 1.4964 IR Inten -- 19.4032 33.6830 3.5152 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.00 -0.02 6 7 0.04 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 9 7 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.06 0.06 -0.00 -0.00 -0.01 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.05 -0.02 -0.04 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 0.03 -0.13 -0.00 -0.00 0.02 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.02 -0.01 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.21 -0.00 0.18 -0.03 0.00 -0.03 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.00 0.02 0.00 0.00 18 6 -0.13 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.03 0.02 0.02 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.17 0.02 0.06 -0.03 -0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.03 24 6 0.09 -0.01 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.16 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.03 -0.08 0.08 -0.03 -0.01 -0.05 -0.06 33 1 0.00 -0.01 0.02 -0.01 -0.16 0.27 -0.01 -0.25 0.41 34 1 0.02 -0.00 0.00 0.36 -0.24 0.02 0.49 -0.07 0.14 35 1 -0.00 0.00 0.00 -0.03 0.01 -0.03 0.01 0.26 0.12 36 1 -0.00 0.01 -0.00 0.03 -0.06 -0.03 0.02 -0.41 0.11 37 1 0.01 0.00 0.01 -0.06 -0.03 -0.02 -0.43 -0.17 -0.03 38 1 -0.00 -0.00 0.00 0.16 0.02 -0.25 -0.01 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.07 -0.03 0.22 -0.01 0.01 -0.03 40 1 -0.00 0.00 -0.00 0.08 -0.05 0.29 -0.00 0.01 -0.04 41 1 0.00 0.00 -0.00 -0.39 -0.12 0.23 0.06 0.02 -0.04 42 1 -0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.02 0.01 43 1 -0.10 -0.03 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 -0.00 -0.02 45 1 -0.51 -0.03 -0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.06 0.12 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 0.03 0.12 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.46 -0.02 -0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1491.7458 1499.1052 1524.0179 Red. masses -- 1.1101 1.0764 4.3112 Frc consts -- 1.4554 1.4252 5.8996 IR Inten -- 15.4598 9.7929 30.5351 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 5 7 0.01 -0.00 -0.02 0.02 -0.01 -0.01 0.28 -0.17 -0.11 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 7 7 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.14 0.10 0.04 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.04 -0.01 11 6 -0.02 -0.01 -0.00 -0.03 0.02 -0.02 0.01 -0.02 -0.00 12 6 -0.03 0.03 -0.03 -0.01 0.01 -0.00 -0.09 0.06 0.04 13 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.03 -0.02 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.00 16 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.06 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.16 0.03 0.13 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.05 23 6 0.01 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.15 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.04 0.03 0.08 0.09 -0.03 0.06 -0.04 0.05 -0.01 33 1 -0.01 -0.21 0.36 -0.01 -0.01 0.04 -0.15 0.36 -0.08 34 1 0.43 -0.09 0.11 0.07 -0.05 0.00 0.15 -0.32 -0.04 35 1 -0.10 -0.24 -0.18 0.54 -0.32 0.30 -0.06 0.05 -0.03 36 1 0.01 0.47 -0.20 -0.21 -0.07 0.45 0.02 0.02 -0.04 37 1 0.44 0.19 0.10 0.26 0.00 -0.40 -0.02 0.01 0.07 38 1 0.03 0.00 -0.05 0.04 0.01 -0.07 -0.19 -0.03 0.30 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.04 0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.02 0.02 0.01 -0.00 -0.01 0.01 0.03 -0.19 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.01 44 1 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.35 0.12 0.22 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.02 0.01 46 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.04 0.10 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.06 -0.04 0.08 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.02 0.02 112 113 114 A A A Frequencies -- 1524.5808 1547.9535 1581.7883 Red. masses -- 3.4504 3.5797 4.3221 Frc consts -- 4.7252 5.0538 6.3715 IR Inten -- 3.0281 168.5056 47.9876 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 3 9 0.00 -0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.06 0.03 0.02 0.01 -0.00 -0.00 -0.02 0.03 -0.01 6 7 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 7 7 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 8 7 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.00 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 12 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 13 6 -0.00 -0.00 -0.00 0.21 0.03 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.09 0.02 -0.01 -0.00 -0.00 0.00 0.10 0.02 -0.02 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.13 0.01 -0.16 0.00 0.00 0.00 18 6 -0.09 -0.06 0.23 -0.00 -0.00 0.00 -0.19 -0.08 0.23 19 6 -0.00 -0.00 0.00 -0.10 0.01 -0.15 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.10 -0.04 0.10 -0.00 0.00 -0.00 21 6 0.03 -0.01 -0.03 -0.00 -0.00 0.00 0.04 -0.05 0.01 22 6 0.07 0.05 -0.19 0.00 0.00 -0.00 0.06 0.04 -0.16 23 6 0.00 0.00 -0.00 0.23 0.03 0.05 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.06 -0.10 25 6 -0.03 0.02 0.01 0.01 -0.00 -0.00 0.05 -0.03 -0.02 26 6 0.08 -0.00 0.04 0.00 -0.00 0.00 -0.11 0.00 -0.05 27 6 0.07 0.06 -0.14 0.00 0.00 -0.00 0.01 -0.02 0.07 28 6 0.03 0.03 -0.08 0.00 0.00 -0.00 -0.05 -0.06 0.13 29 6 0.09 -0.01 0.08 0.00 -0.00 0.00 -0.15 -0.02 -0.01 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 0.13 0.05 -0.09 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 -0.01 -0.01 0.03 0.00 -0.04 -0.00 -0.02 33 1 0.03 -0.08 0.01 -0.02 0.06 0.01 0.01 -0.03 0.01 34 1 -0.03 0.07 0.01 -0.01 -0.03 -0.02 0.02 -0.01 0.01 35 1 0.06 -0.05 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 -0.02 0.02 0.03 37 1 0.06 0.01 -0.03 -0.01 -0.00 0.00 0.02 0.00 -0.00 38 1 0.03 0.01 -0.05 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.44 0.01 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.37 0.01 0.27 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.09 -0.03 0.00 0.00 -0.00 42 1 -0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.09 0.07 0.00 43 1 -0.27 -0.07 0.05 -0.00 0.00 -0.00 -0.27 -0.07 0.07 44 1 0.07 -0.02 -0.04 -0.01 0.00 0.01 -0.09 0.03 0.05 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 0.43 0.06 -0.03 46 1 -0.26 -0.16 0.37 -0.00 -0.00 0.00 0.20 0.10 -0.20 47 1 -0.24 -0.15 0.31 -0.00 -0.00 0.00 0.23 0.14 -0.28 48 1 -0.38 -0.08 0.07 -0.01 -0.00 0.00 0.38 0.05 0.02 115 116 117 A A A Frequencies -- 1582.5228 1589.0033 1627.1666 Red. masses -- 4.3691 9.1158 7.4304 Frc consts -- 6.4467 13.5611 11.5911 IR Inten -- 91.7313 35.3730 0.2489 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.12 -0.14 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.00 -0.38 -0.12 0.19 -0.09 -0.03 0.07 7 7 0.11 -0.06 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.13 -0.13 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.11 -0.03 -0.02 -0.02 -0.01 -0.00 12 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.57 0.15 -0.18 0.14 0.04 -0.05 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.04 -0.02 0.05 0.05 0.03 -0.13 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.22 0.24 -0.05 -0.01 0.02 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.04 -0.05 -0.03 0.12 -0.01 -0.02 0.08 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.04 0.01 -0.02 -0.07 0.02 -0.07 0.17 -0.09 0.35 25 6 -0.23 0.14 0.08 -0.01 0.01 0.00 -0.00 0.00 0.00 26 6 -0.02 0.00 -0.01 0.09 -0.00 0.04 -0.18 0.03 -0.16 27 6 0.00 -0.00 0.01 0.01 -0.02 0.07 -0.01 0.08 -0.24 28 6 -0.01 -0.01 0.03 -0.02 0.03 -0.09 -0.01 -0.09 0.24 29 6 -0.03 -0.00 -0.00 -0.09 0.01 -0.06 0.18 -0.02 0.14 30 6 0.02 0.01 -0.02 0.08 -0.03 0.13 -0.15 0.08 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.00 0.00 0.00 -0.34 0.01 -0.20 -0.09 -0.00 -0.06 33 1 -0.04 0.16 -0.09 0.01 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.13 0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.08 -0.04 0.04 0.02 -0.00 0.01 36 1 -0.00 0.00 0.00 -0.07 0.11 0.12 -0.01 0.02 0.02 37 1 0.00 0.00 0.00 0.09 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.01 -0.01 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.44 -0.38 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 43 1 -0.06 -0.01 0.01 0.08 0.01 0.03 0.04 0.00 0.06 44 1 0.43 -0.15 -0.27 0.03 -0.01 -0.02 0.00 -0.00 -0.00 45 1 0.09 0.01 -0.01 -0.20 -0.03 0.03 0.25 0.09 -0.16 46 1 0.04 0.02 -0.04 0.09 0.03 -0.04 -0.26 -0.08 0.12 47 1 0.05 0.03 -0.06 -0.10 -0.02 0.02 0.29 0.11 -0.18 48 1 0.07 0.01 0.01 0.12 0.04 -0.05 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1663.0638 1678.7911 1690.1396 Red. masses -- 8.7588 6.0207 7.6710 Frc consts -- 14.2730 9.9974 12.9107 IR Inten -- 79.7815 156.3174 157.0682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.09 0.10 -0.37 0.00 0.00 -0.00 -0.23 -0.03 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.08 0.23 -0.00 -0.00 0.00 0.37 0.06 0.01 17 6 0.07 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.17 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.04 0.05 -0.28 0.00 0.00 0.00 -0.31 -0.02 -0.17 20 6 0.16 0.08 -0.23 0.00 0.00 -0.00 -0.33 -0.06 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.11 -0.12 0.44 -0.00 -0.00 0.00 0.22 0.03 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.04 -0.09 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.30 0.05 -0.00 -0.00 0.00 -0.00 0.19 -0.04 0.32 41 1 -0.27 -0.02 -0.14 -0.00 -0.00 0.00 0.29 0.09 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.38 -0.02 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.13 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.02 0.10 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2357.8459 3080.6535 3108.9301 Red. masses -- 12.6795 1.0358 1.0838 Frc consts -- 41.5320 5.7920 6.1721 IR Inten -- 223.5767 27.3553 4.5956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.50 -0.16 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.60 -0.39 0.69 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.29 -0.18 0.32 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.57 0.07 0.25 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.22 0.55 -0.19 -0.01 0.02 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3122.4322 3163.3200 3187.9505 Red. masses -- 1.0637 1.1032 1.1025 Frc consts -- 6.1101 6.5044 6.6014 IR Inten -- 24.1997 28.4364 11.3248 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.86 0.22 0.10 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.17 -0.18 0.38 0.00 0.00 -0.00 0.00 0.01 -0.01 35 1 0.00 0.00 -0.00 0.03 0.00 -0.01 -0.54 -0.32 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.09 -0.27 -0.32 -0.03 -0.15 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.21 0.12 -0.27 0.09 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3205.9375 3223.5808 3229.0604 Red. masses -- 1.1029 1.0885 1.0896 Frc consts -- 6.6790 6.6641 6.6937 IR Inten -- 0.2612 6.7641 2.0023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.11 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.32 -0.34 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.28 0.76 0.00 0.03 -0.07 46 1 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.42 0.03 -0.26 47 1 0.00 -0.00 0.00 -0.48 0.03 -0.30 0.06 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.03 0.08 -0.01 -0.29 0.81 130 131 132 A A A Frequencies -- 3238.4356 3239.1584 3244.3507 Red. masses -- 1.0887 1.0961 1.0955 Frc consts -- 6.7274 6.7758 6.7938 IR Inten -- 0.1326 6.4865 1.4909 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.02 -0.05 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.07 0.00 -0.04 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 0.01 -0.00 0.01 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.46 0.18 -0.48 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.22 -0.11 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.01 -0.20 0.53 0.00 0.03 -0.08 46 1 -0.00 0.00 -0.00 0.11 -0.01 0.06 0.73 -0.05 0.45 47 1 0.00 -0.00 0.00 0.69 -0.05 0.42 -0.09 0.01 -0.06 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.16 0.46 133 134 135 A A A Frequencies -- 3250.1675 3256.1728 3291.7548 Red. masses -- 1.0955 1.0939 1.0973 Frc consts -- 6.8183 6.8337 7.0052 IR Inten -- 4.3093 1.2739 3.1833 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.06 -0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 39 1 -0.48 -0.19 0.49 0.04 0.01 -0.04 -0.00 -0.00 0.00 40 1 -0.02 -0.01 0.03 -0.66 -0.27 0.70 0.00 0.00 -0.00 41 1 0.21 -0.10 0.65 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.09 0.20 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.67 0.70 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3292.2055 3299.9450 3612.3683 Red. masses -- 1.0953 1.1012 1.0669 Frc consts -- 6.9945 7.0654 8.2027 IR Inten -- 6.4043 2.0833 439.8002 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.04 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.97 -0.11 39 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.38 -0.38 0.81 -0.00 0.00 0.00 43 1 0.63 0.02 0.77 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.02 0.16 -0.17 -0.00 0.01 -0.01 45 1 -0.00 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6297.76871******************** X 0.99951 0.03120 -0.00188 Y -0.02609 0.86590 0.49953 Z 0.01721 -0.49924 0.86629 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01375 0.00302 0.00289 Rotational constants (GHZ): 0.28657 0.06287 0.06022 Zero-point vibrational energy 947894.0 (Joules/Mol) 226.55210 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.42 32.01 34.24 47.01 51.24 (Kelvin) 72.84 78.77 97.72 105.71 137.46 176.02 197.52 206.94 235.60 272.64 295.97 309.72 327.46 344.61 352.62 399.85 410.08 418.78 429.76 457.71 490.19 531.20 573.40 585.49 588.71 614.73 639.19 679.24 695.03 751.54 767.06 778.40 819.15 822.96 833.56 861.52 886.04 907.82 915.05 920.60 947.58 971.27 988.28 1007.40 1026.70 1036.93 1061.34 1083.92 1105.14 1118.90 1128.59 1130.43 1203.12 1214.37 1224.86 1252.79 1255.52 1268.63 1308.18 1323.35 1338.02 1404.24 1410.63 1411.19 1429.89 1436.81 1440.90 1468.51 1490.86 1494.50 1521.60 1552.32 1562.19 1618.11 1636.23 1648.06 1658.58 1690.83 1701.06 1708.01 1744.17 1748.87 1786.76 1790.02 1799.99 1823.63 1838.46 1906.33 1912.74 1924.87 1931.92 1947.25 1960.60 1985.44 1988.31 1997.40 2022.97 2024.83 2044.09 2083.95 2102.66 2122.46 2145.21 2146.29 2156.88 2192.72 2193.53 2227.16 2275.84 2276.90 2286.22 2341.13 2392.78 2415.41 2431.73 3392.41 4432.37 4473.06 4492.48 4551.31 4586.75 4612.63 4638.01 4645.90 4659.39 4660.43 4667.90 4676.27 4684.91 4736.10 4736.75 4747.88 5197.39 Zero-point correction= 0.361034 (Hartree/Particle) Thermal correction to Energy= 0.387344 Thermal correction to Enthalpy= 0.388288 Thermal correction to Gibbs Free Energy= 0.300690 Sum of electronic and zero-point Energies= -1793.899946 Sum of electronic and thermal Energies= -1793.873636 Sum of electronic and thermal Enthalpies= -1793.872691 Sum of electronic and thermal Free Energies= -1793.960290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.062 100.922 184.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.936 Vibrational 241.285 94.960 103.315 Vibration 1 0.593 1.987 7.748 Vibration 2 0.593 1.985 6.423 Vibration 3 0.593 1.985 6.289 Vibration 4 0.594 1.983 5.660 Vibration 5 0.594 1.982 5.489 Vibration 6 0.595 1.977 4.793 Vibration 7 0.596 1.976 4.638 Vibration 8 0.598 1.970 4.213 Vibration 9 0.599 1.967 4.058 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.930 3.063 Vibration 12 0.614 1.916 2.841 Vibration 13 0.616 1.909 2.752 Vibration 14 0.623 1.887 2.506 Vibration 15 0.633 1.854 2.233 Vibration 16 0.640 1.832 2.081 Vibration 17 0.645 1.818 1.999 Vibration 18 0.651 1.799 1.898 Vibration 19 0.657 1.780 1.806 Vibration 20 0.660 1.771 1.766 Vibration 21 0.679 1.714 1.547 Vibration 22 0.683 1.701 1.503 Vibration 23 0.687 1.690 1.468 Vibration 24 0.692 1.676 1.424 Vibration 25 0.705 1.639 1.320 Vibration 26 0.720 1.594 1.209 Vibration 27 0.742 1.536 1.083 Vibration 28 0.765 1.473 0.968 Vibration 29 0.772 1.455 0.938 Vibration 30 0.774 1.450 0.930 Vibration 31 0.789 1.411 0.868 Vibration 32 0.804 1.374 0.813 Vibration 33 0.829 1.312 0.732 Vibration 34 0.839 1.288 0.702 Vibration 35 0.877 1.201 0.605 Vibration 36 0.888 1.177 0.580 Vibration 37 0.896 1.159 0.563 Vibration 38 0.925 1.098 0.506 Vibration 39 0.928 1.092 0.500 Vibration 40 0.936 1.076 0.487 Vibration 41 0.957 1.034 0.452 Vibration 42 0.975 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.492389-138 -138.307692 -318.465229 Total V=0 0.570375D+28 27.756161 63.910922 Vib (Bot) 0.520236-154 -154.283799 -355.251577 Vib (Bot) 1 0.181524D+02 1.258933 2.898801 Vib (Bot) 2 0.931042D+01 0.968969 2.231134 Vib (Bot) 3 0.870241D+01 0.939639 2.163600 Vib (Bot) 4 0.633592D+01 0.801810 1.846235 Vib (Bot) 5 0.581136D+01 0.764278 1.759814 Vib (Bot) 6 0.408295D+01 0.610974 1.406821 Vib (Bot) 7 0.377410D+01 0.576813 1.328161 Vib (Bot) 8 0.303748D+01 0.482513 1.111027 Vib (Bot) 9 0.280584D+01 0.448063 1.031704 Vib (Bot) 10 0.214990D+01 0.332418 0.765422 Vib (Bot) 11 0.166950D+01 0.222585 0.512522 Vib (Bot) 12 0.148222D+01 0.170913 0.393543 Vib (Bot) 13 0.141226D+01 0.149913 0.345189 Vib (Bot) 14 0.123315D+01 0.091017 0.209574 Vib (Bot) 15 0.105639D+01 0.023824 0.054857 Vib (Bot) 16 0.967177D+00 -0.014494 -0.033374 Vib (Bot) 17 0.920695D+00 -0.035884 -0.082627 Vib (Bot) 18 0.866284D+00 -0.062340 -0.143543 Vib (Bot) 19 0.818830D+00 -0.086806 -0.199879 Vib (Bot) 20 0.798190D+00 -0.097894 -0.225409 Vib (Bot) 21 0.692578D+00 -0.159531 -0.367334 Vib (Bot) 22 0.672756D+00 -0.172143 -0.396373 Vib (Bot) 23 0.656634D+00 -0.182677 -0.420629 Vib (Bot) 24 0.637149D+00 -0.195759 -0.450752 Vib (Bot) 25 0.591562D+00 -0.227999 -0.524988 Vib (Bot) 26 0.544769D+00 -0.263788 -0.607394 Vib (Bot) 27 0.493377D+00 -0.306821 -0.706482 Vib (Bot) 28 0.447709D+00 -0.349004 -0.803611 Vib (Bot) 29 0.435763D+00 -0.360750 -0.830657 Vib (Bot) 30 0.432656D+00 -0.363858 -0.837813 Vib (Bot) 31 0.408673D+00 -0.388624 -0.894840 Vib (Bot) 32 0.387798D+00 -0.411395 -0.947272 Vib (Bot) 33 0.356659D+00 -0.447747 -1.030975 Vib (Bot) 34 0.345302D+00 -0.461801 -1.063336 Vib (Bot) 35 0.308349D+00 -0.510957 -1.176523 Vib (Bot) 36 0.299101D+00 -0.524181 -1.206972 Vib (Bot) 37 0.292563D+00 -0.533780 -1.229074 Vib (Bot) 38 0.270500D+00 -0.567833 -1.307485 Vib (Bot) 39 0.268545D+00 -0.570983 -1.314737 Vib (Bot) 40 0.263189D+00 -0.579733 -1.334884 Vib (Bot) 41 0.249679D+00 -0.602617 -1.387578 Vib (Bot) 42 0.238513D+00 -0.622487 -1.433330 Vib (V=0) 0.602633D+12 11.780053 27.124574 Vib (V=0) 1 0.186592D+02 1.270894 2.926342 Vib (V=0) 2 0.982384D+01 0.992281 2.284812 Vib (V=0) 3 0.921676D+01 0.964578 2.221024 Vib (V=0) 4 0.685562D+01 0.836046 1.925068 Vib (V=0) 5 0.633283D+01 0.801598 1.845747 Vib (V=0) 6 0.461345D+01 0.664026 1.528977 Vib (V=0) 7 0.430707D+01 0.634182 1.460259 Vib (V=0) 8 0.357835D+01 0.553683 1.274903 Vib (V=0) 9 0.335004D+01 0.525051 1.208973 Vib (V=0) 10 0.270728D+01 0.432533 0.995943 Vib (V=0) 11 0.224276D+01 0.350783 0.807708 Vib (V=0) 12 0.206428D+01 0.314769 0.724783 Vib (V=0) 13 0.199815D+01 0.300629 0.692224 Vib (V=0) 14 0.183066D+01 0.262609 0.604678 Vib (V=0) 15 0.166874D+01 0.222389 0.512070 Vib (V=0) 16 0.158878D+01 0.201062 0.462963 Vib (V=0) 17 0.154770D+01 0.189687 0.436771 Vib (V=0) 18 0.150022D+01 0.176156 0.405614 Vib (V=0) 19 0.145942D+01 0.164180 0.378038 Vib (V=0) 20 0.144186D+01 0.158924 0.365936 Vib (V=0) 21 0.135420D+01 0.131684 0.303214 Vib (V=0) 22 0.133821D+01 0.126525 0.291335 Vib (V=0) 23 0.132533D+01 0.122324 0.281661 Vib (V=0) 24 0.130991D+01 0.117242 0.269961 Vib (V=0) 25 0.127456D+01 0.105361 0.242602 Vib (V=0) 26 0.123944D+01 0.093226 0.214660 Vib (V=0) 27 0.120244D+01 0.080063 0.184352 Vib (V=0) 28 0.117115D+01 0.068613 0.157987 Vib (V=0) 29 0.116324D+01 0.065670 0.151211 Vib (V=0) 30 0.116120D+01 0.064909 0.149458 Vib (V=0) 31 0.114577D+01 0.059096 0.136073 Vib (V=0) 32 0.113276D+01 0.054138 0.124658 Vib (V=0) 33 0.111417D+01 0.046952 0.108110 Vib (V=0) 34 0.110765D+01 0.044401 0.102237 Vib (V=0) 35 0.108743D+01 0.036403 0.083821 Vib (V=0) 36 0.108263D+01 0.034481 0.079396 Vib (V=0) 37 0.107930D+01 0.033144 0.076317 Vib (V=0) 38 0.106848D+01 0.028767 0.066237 Vib (V=0) 39 0.106755D+01 0.028389 0.065369 Vib (V=0) 40 0.106504D+01 0.027365 0.063011 Vib (V=0) 41 0.105887D+01 0.024844 0.057206 Vib (V=0) 42 0.105398D+01 0.022830 0.052569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263490D+08 7.420764 17.086942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001077 -0.000001588 -0.000001234 2 9 0.000000714 -0.000001032 0.000000889 3 9 -0.000000623 0.000000908 0.000002314 4 8 -0.000000481 0.000000689 0.000000515 5 7 0.000000199 -0.000000450 0.000002229 6 7 0.000000038 -0.000000203 -0.000001254 7 7 -0.000000003 0.000000219 0.000002281 8 7 0.000000364 -0.000000493 0.000003699 9 7 -0.000000732 0.000000941 -0.000002904 10 6 -0.000000068 0.000000033 0.000000488 11 6 0.000000103 -0.000000187 -0.000000565 12 6 0.000000477 -0.000000681 0.000001046 13 6 -0.000000225 0.000000285 0.000000970 14 6 -0.000000373 0.000000533 -0.000001161 15 6 0.000000453 -0.000000523 -0.000001050 16 6 0.000000234 -0.000000243 0.000001077 17 6 -0.000000665 0.000001055 0.000001367 18 6 0.000000364 -0.000000681 -0.000001673 19 6 0.000000089 -0.000000079 0.000001635 20 6 -0.000000828 0.000001298 0.000001719 21 6 0.000000528 -0.000000714 0.000002776 22 6 0.000000970 -0.000001471 -0.000001605 23 6 -0.000000481 0.000000706 0.000001907 24 6 0.000000261 -0.000000331 -0.000001898 25 6 -0.000000207 0.000000299 0.000003303 26 6 0.000000552 -0.000000771 -0.000002431 27 6 -0.000000336 0.000000461 -0.000001708 28 6 0.000000261 -0.000000435 -0.000002736 29 6 -0.000000505 0.000000787 -0.000001905 30 6 -0.000000272 0.000000333 -0.000002435 31 6 -0.000000480 0.000000688 -0.000002714 32 1 0.000000439 -0.000000640 -0.000000545 33 1 0.000000511 -0.000000704 0.000000793 34 1 0.000000830 -0.000001176 0.000000959 35 1 -0.000000685 0.000000961 -0.000001178 36 1 -0.000000541 0.000000790 -0.000000827 37 1 -0.000000248 0.000000328 -0.000001887 38 1 -0.000000499 0.000000765 0.000001149 39 1 -0.000001027 0.000001498 0.000001166 40 1 0.000000371 -0.000000522 0.000001715 41 1 -0.000001285 0.000001894 0.000001962 42 1 0.000000967 -0.000001285 0.000002675 43 1 0.000001328 -0.000001962 -0.000001945 44 1 -0.000000421 0.000000700 0.000003763 45 1 0.000000908 -0.000001380 -0.000002675 46 1 -0.000000572 0.000000785 -0.000001246 47 1 0.000000501 -0.000000791 -0.000003122 48 1 -0.000000980 0.000001387 -0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003763 RMS 0.000001289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00164 0.00222 0.00275 0.00358 0.00395 Eigenvalues --- 0.00651 0.00949 0.01079 0.01429 0.01440 Eigenvalues --- 0.01540 0.01651 0.01743 0.01751 0.01768 Eigenvalues --- 0.01855 0.01909 0.02199 0.02214 0.02244 Eigenvalues --- 0.02344 0.02379 0.02384 0.02451 0.02455 Eigenvalues --- 0.02650 0.02731 0.02808 0.02843 0.03430 Eigenvalues --- 0.03674 0.03734 0.03751 0.04152 0.04385 Eigenvalues --- 0.04515 0.04556 0.04688 0.04832 0.05262 Eigenvalues --- 0.05522 0.05817 0.06085 0.06667 0.07334 Eigenvalues --- 0.07836 0.07948 0.08043 0.08069 0.09675 Eigenvalues --- 0.10117 0.10812 0.11196 0.11387 0.11754 Eigenvalues --- 0.11883 0.11953 0.11984 0.12264 0.12436 Eigenvalues --- 0.12766 0.13886 0.14700 0.14966 0.15387 Eigenvalues --- 0.16357 0.16688 0.17595 0.17713 0.17961 Eigenvalues --- 0.18421 0.18860 0.18911 0.19091 0.19445 Eigenvalues --- 0.19705 0.19972 0.20280 0.21072 0.21641 Eigenvalues --- 0.22799 0.23205 0.23646 0.23851 0.25517 Eigenvalues --- 0.26759 0.27327 0.27600 0.28570 0.30342 Eigenvalues --- 0.30414 0.30781 0.31771 0.32006 0.33672 Eigenvalues --- 0.34419 0.34790 0.35011 0.35087 0.35499 Eigenvalues --- 0.35633 0.35676 0.36303 0.36720 0.36779 Eigenvalues --- 0.37002 0.37194 0.37312 0.37325 0.37755 Eigenvalues --- 0.37821 0.37860 0.38168 0.38401 0.38608 Eigenvalues --- 0.39385 0.40532 0.41891 0.43075 0.43275 Eigenvalues --- 0.44260 0.44551 0.45350 0.46189 0.47258 Eigenvalues --- 0.48009 0.48032 0.48410 0.48484 0.49611 Eigenvalues --- 0.51489 0.51933 0.52562 0.54290 0.54799 Eigenvalues --- 0.58687 0.62381 1.25625 Angle between quadratic step and forces= 79.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 0.00000 0.00000 0.00000 0.00000 3.30614 R2 3.23678 -0.00000 0.00000 -0.00000 -0.00000 3.23678 R3 2.55852 0.00000 0.00000 0.00000 0.00000 2.55852 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66217 -0.00000 0.00000 -0.00000 -0.00000 2.66217 R6 1.84550 0.00000 0.00000 -0.00000 -0.00000 1.84550 R7 2.55257 0.00000 0.00000 0.00000 0.00000 2.55257 R8 2.72988 0.00000 0.00000 0.00000 0.00000 2.72988 R9 2.53412 -0.00000 0.00000 -0.00000 -0.00000 2.53412 R10 2.45147 -0.00000 0.00000 -0.00000 -0.00000 2.45147 R11 2.59969 0.00000 0.00000 0.00000 0.00000 2.59969 R12 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R14 2.55779 0.00000 0.00000 0.00000 0.00000 2.55779 R15 2.19858 -0.00000 0.00000 -0.00000 -0.00000 2.19858 R16 2.94155 -0.00000 0.00000 0.00000 0.00000 2.94155 R17 2.92861 0.00000 0.00000 0.00000 0.00000 2.92861 R18 2.89462 -0.00000 0.00000 -0.00000 -0.00000 2.89462 R19 2.89071 -0.00000 0.00000 -0.00000 -0.00000 2.89071 R20 2.83968 0.00000 0.00000 0.00000 0.00000 2.83968 R21 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 R22 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R23 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R24 2.63669 -0.00000 0.00000 -0.00000 -0.00000 2.63669 R25 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R29 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R30 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R31 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R32 2.59521 0.00000 0.00000 0.00000 0.00000 2.59521 R33 2.77369 0.00000 0.00000 0.00000 0.00000 2.77369 R34 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R35 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R36 2.62268 0.00000 0.00000 0.00000 0.00000 2.62268 R37 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R40 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R41 2.65224 0.00000 0.00000 0.00000 0.00000 2.65224 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R45 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R46 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R47 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R48 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R49 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56175 0.00000 0.00000 -0.00000 -0.00000 1.56175 A2 1.86016 0.00000 0.00000 0.00000 0.00000 1.86016 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A5 2.26728 -0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95574 -0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A8 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A9 1.87902 0.00000 0.00000 -0.00000 -0.00000 1.87902 A10 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A11 1.93615 -0.00000 0.00000 0.00000 0.00000 1.93615 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A15 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A16 1.94589 -0.00000 0.00000 -0.00000 -0.00000 1.94589 A17 1.85769 -0.00000 0.00000 0.00000 0.00000 1.85769 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A20 1.88382 0.00000 0.00000 0.00000 0.00000 1.88382 A21 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A22 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A23 1.88269 -0.00000 0.00000 -0.00000 -0.00000 1.88269 A24 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90685 0.00000 0.00000 -0.00000 -0.00000 1.90685 A27 2.14272 0.00000 0.00000 -0.00000 -0.00000 2.14272 A28 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A29 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A30 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A31 1.92857 0.00000 0.00000 -0.00000 -0.00000 1.92857 A32 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A33 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A36 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A37 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A38 2.17829 -0.00000 0.00000 0.00000 0.00000 2.17829 A39 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A40 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A41 2.15545 0.00000 0.00000 0.00000 0.00000 2.15545 A42 2.13209 0.00000 0.00000 0.00000 0.00000 2.13209 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A45 2.00204 0.00000 0.00000 -0.00000 -0.00000 2.00204 A46 2.07439 0.00000 0.00000 -0.00000 -0.00000 2.07439 A47 2.20666 -0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 A49 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A50 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A51 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A52 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A53 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A56 2.21497 -0.00000 0.00000 0.00000 0.00000 2.21497 A57 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A58 2.10917 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09207 A78 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A79 2.10240 -0.00000 0.00000 -0.00000 -0.00000 2.10240 A80 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A81 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A82 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A83 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D1 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D2 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12545 D3 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D4 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D5 -2.85153 0.00000 0.00000 -0.00000 -0.00000 -2.85153 D6 -0.76711 -0.00000 0.00000 -0.00000 -0.00000 -0.76711 D7 1.34337 -0.00000 0.00000 -0.00000 -0.00000 1.34337 D8 3.00549 -0.00000 0.00000 -0.00000 -0.00000 3.00549 D9 0.01354 -0.00000 0.00000 -0.00000 -0.00000 0.01354 D10 -1.01276 -0.00000 0.00000 -0.00000 -0.00000 -1.01276 D11 1.06649 0.00000 0.00000 -0.00000 -0.00000 1.06649 D12 3.13481 -0.00000 0.00000 -0.00000 -0.00000 3.13481 D13 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 D14 -2.25925 0.00000 0.00000 -0.00000 -0.00000 -2.25925 D15 -0.19093 -0.00000 0.00000 -0.00000 -0.00000 -0.19093 D16 -0.02083 0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D18 -2.99302 -0.00000 0.00000 0.00000 0.00000 -2.99302 D19 0.15670 0.00000 0.00000 0.00000 0.00000 0.15670 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.12587 -0.00000 0.00000 -0.00000 -0.00000 3.12587 D22 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D23 -3.12746 -0.00000 0.00000 -0.00000 -0.00000 -3.12746 D24 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D25 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D26 0.01795 0.00000 0.00000 0.00000 0.00000 0.01795 D27 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D30 -0.93285 -0.00000 0.00000 -0.00000 -0.00000 -0.93285 D31 1.22422 0.00000 0.00000 -0.00000 -0.00000 1.22422 D32 -3.00881 -0.00000 0.00000 -0.00000 -0.00000 -3.00881 D33 -3.00331 0.00000 0.00000 -0.00000 -0.00000 -3.00331 D34 -0.84624 0.00000 0.00000 -0.00000 -0.00000 -0.84624 D35 1.20391 -0.00000 0.00000 -0.00000 -0.00000 1.20391 D36 1.17254 -0.00000 0.00000 -0.00000 -0.00000 1.17254 D37 -2.95358 0.00000 0.00000 -0.00000 -0.00000 -2.95358 D38 -0.90342 -0.00000 0.00000 -0.00000 -0.00000 -0.90342 D39 1.23814 0.00000 0.00000 0.00000 0.00000 1.23814 D40 -0.84286 0.00000 0.00000 0.00000 0.00000 -0.84286 D41 -2.95289 0.00000 0.00000 0.00000 0.00000 -2.95289 D42 -2.98797 0.00000 0.00000 0.00000 0.00000 -2.98797 D43 1.21421 -0.00000 0.00000 0.00000 0.00000 1.21421 D44 -0.89581 -0.00000 0.00000 0.00000 0.00000 -0.89581 D45 -0.88472 0.00000 0.00000 0.00000 0.00000 -0.88472 D46 -2.96572 0.00000 0.00000 0.00000 0.00000 -2.96572 D47 1.20744 0.00000 0.00000 0.00000 0.00000 1.20744 D48 -3.05444 -0.00000 0.00000 -0.00000 -0.00000 -3.05444 D49 0.07666 -0.00000 0.00000 -0.00000 -0.00000 0.07666 D50 1.15854 -0.00000 0.00000 0.00000 0.00000 1.15854 D51 -1.99355 -0.00000 0.00000 -0.00000 -0.00000 -1.99355 D52 -0.95289 0.00000 0.00000 -0.00000 -0.00000 -0.95289 D53 2.17821 0.00000 0.00000 -0.00000 -0.00000 2.17821 D54 1.11591 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D55 -0.98242 -0.00000 0.00000 -0.00000 -0.00000 -0.98242 D56 -3.07516 -0.00000 0.00000 -0.00000 -0.00000 -3.07516 D57 -1.05263 0.00000 0.00000 -0.00000 -0.00000 -1.05263 D58 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D59 1.03948 0.00000 0.00000 -0.00000 -0.00000 1.03948 D60 -3.12146 0.00000 0.00000 -0.00000 -0.00000 -3.12146 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02935 0.00000 0.00000 -0.00000 -0.00000 -1.02935 D63 1.88063 -0.00000 0.00000 -0.00000 -0.00000 1.88063 D64 -1.24872 -0.00000 0.00000 -0.00000 -0.00000 -1.24872 D65 -2.23697 -0.00000 0.00000 -0.00000 -0.00000 -2.23697 D66 0.91687 -0.00000 0.00000 -0.00000 -0.00000 0.91686 D67 -0.15367 -0.00000 0.00000 -0.00000 -0.00000 -0.15367 D68 3.00017 -0.00000 0.00000 -0.00000 -0.00000 3.00017 D69 -0.00648 -0.00000 0.00000 0.00000 0.00000 -0.00648 D70 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D71 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D74 0.01904 0.00000 0.00000 0.00000 0.00000 0.01904 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D79 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D80 -3.13617 -0.00000 0.00000 -0.00000 -0.00000 -3.13617 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D83 3.13567 -0.00000 0.00000 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-3.13133 D102 0.02318 -0.00000 0.00000 -0.00000 -0.00000 0.02318 D103 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D106 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D107 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D108 3.13873 -0.00000 0.00000 0.00000 0.00000 3.13873 D109 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D111 3.12456 -0.00000 0.00000 0.00000 0.00000 3.12456 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D115 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D116 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D117 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D120 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D121 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D122 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D123 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 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=-7.317713D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7495 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7128 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3539 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4088 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4446 -DE/DX = 0.0 ! ! R9 R(5,21) 1.341 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2973 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3757 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3236 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5027 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0949 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3953 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3919 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4035 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4287 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4817 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5791 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8305 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5784 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9053 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0557 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6077 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5842 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6602 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9071 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9334 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1586 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3828 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7723 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1969 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4911 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4377 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3346 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2962 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9348 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8716 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9745 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8704 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8106 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0118 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2547 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7686 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6573 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5715 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1527 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4991 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1755 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7845 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.664 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5158 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6543 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5355 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.807 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2829 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2174 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4981 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1599 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8844 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9546 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7086 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.854 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4323 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3788 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9781 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6429 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4018 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6068 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9915 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4049 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6849 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9083 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0988 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8465 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0509 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5339 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4767 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9894 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7424 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3154 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9421 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8121 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6047 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5819 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7822 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2922 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9216 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7963 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7964 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.407 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7179 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4145 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8666 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6972 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4586 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.844 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0628 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9314 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0056 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9885 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9767 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2963 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.075 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2539 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.103 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.3809 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.9523 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.9696 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2017 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7755 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0267 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.1055 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6115 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.4223 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.4454 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.9394 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1936 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2724 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4874 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9785 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2481 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0992 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0458 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1905 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1292 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4602 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0287 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4618 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5551 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8647 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.4486 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1425 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.3924 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.0771 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.4861 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.9791 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1814 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.2275 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.7624 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.9402 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.2925 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.1879 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.1982 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.5691 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.3263 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6908 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.9234 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.1812 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0063 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3923 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.3797 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.2217 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.5966 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.802 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9371 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2883 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1939 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3111 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4635 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.558 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8465 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9281 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9775 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.7522 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.5464 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.169 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.5324 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.8046 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.8968 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3713 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1617 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7928 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2598 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2912 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0909 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1434 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4745 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7133 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1471 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1713 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.689 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0507 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9624 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6609 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3521 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1773 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1118 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3459 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0568 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.9101 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.2154 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.9523 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9223 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9619 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0413 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1025 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9007 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8555 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1477 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1316 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8651 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4118 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3283 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4632 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7967 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5092 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2862 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3689 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8357 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2457 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.882 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0241 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6122 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0591 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8135 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8511 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0215 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0716 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9121 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5666 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2739 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1644 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9952 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9622 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.318605D+01 0.809813D+01 0.270124D+02 x -0.203455D+01 -0.517130D+01 -0.172496D+02 y -0.124119D+01 -0.315480D+01 -0.105233D+02 z 0.211447D+01 0.537443D+01 0.179272D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.360419D+03 0.534085D+02 0.594250D+02 aniso 0.274658D+03 0.407000D+02 0.452849D+02 xx 0.494555D+03 0.732855D+02 0.815412D+02 yx 0.399295D+02 0.591694D+01 0.658349D+01 yy 0.224860D+03 0.333208D+02 0.370743D+02 zx -0.383890D+02 -0.568867D+01 -0.632950D+01 zy -0.623862D+02 -0.924468D+01 -0.102861D+02 zz 0.361841D+03 0.536193D+02 0.596595D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.71580271 -1.09573297 3.58416279 9 -2.67837976 0.56901052 7.24041674 9 -11.44613719 -0.67292519 7.20826412 8 -2.63216022 -0.20594404 -0.78500223 7 -2.68548649 4.57358769 2.06719282 7 2.83211952 -2.08798365 -0.76452204 7 -3.82860207 4.89266666 -0.19269109 7 -5.53215124 7.50215217 2.71528322 7 9.91417109 -2.10463804 -13.26440449 6 -2.19948780 -0.02796380 1.83573640 6 -0.43325402 -2.25202950 2.60166782 6 -0.90358726 2.53438263 2.41174793 6 -4.68322793 -0.22229609 3.30953547 6 -1.50335344 -4.78818925 1.71905864 6 2.19652971 -1.88638783 1.59451978 6 -4.81915322 0.08835162 5.92432907 6 -6.95501016 -0.70520825 2.05900493 6 5.36116219 -1.61586204 -1.13792516 6 -7.05419227 -0.04996118 7.28198043 6 -9.24914623 -0.86661059 3.33565523 6 -3.74026986 6.11724760 3.77784143 6 6.68659413 -1.03802399 1.01717601 6 -9.25556953 -0.53125964 5.93680215 6 6.37850034 -1.73374634 -3.71561176 6 -5.51820080 6.67092158 0.29637081 6 8.98686254 -1.66474801 -4.19073013 6 4.70493351 -1.91543594 -5.76513343 6 9.90558268 -1.75548024 -6.64129593 6 5.60182197 -2.01121247 -8.22476486 6 8.21207985 -1.92815751 -8.67454688 6 9.15000826 -2.02583801 -11.20440396 1 -0.33225029 -2.23450636 4.66817720 1 0.67269116 2.79209601 1.10360441 1 -0.20361445 2.62733104 4.34436117 1 -1.57950754 -4.84896758 -0.34026424 1 -3.40995989 -5.06747449 2.46377646 1 -0.30681748 -6.33589267 2.38227435 1 -3.29365693 1.43113834 -1.32188631 1 -6.89352735 -0.96972729 0.02793230 1 -7.07188985 0.21320478 9.31309603 1 -11.00442118 -1.24378857 2.34693397 1 -3.14236293 6.17312024 5.72993039 1 8.66512182 -0.57294839 1.22569916 1 -6.76608731 7.38985959 -1.15287998 1 10.31944478 -1.56180856 -2.63501227 1 2.69003846 -1.97357042 -5.39249543 1 11.92493385 -1.70502978 -6.99556461 1 4.29806392 -2.14595026 -9.80231581 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.318605D+01 0.809813D+01 0.270124D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.318605D+01 0.809813D+01 0.270124D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.360419D+03 0.534085D+02 0.594250D+02 aniso 0.274658D+03 0.407000D+02 0.452849D+02 xx 0.400294D+03 0.593175D+02 0.659996D+02 yx -0.827480D+01 -0.122620D+01 -0.136433D+01 yy 0.201126D+03 0.298038D+02 0.331612D+02 zx -0.617524D+02 -0.915076D+01 -0.101816D+02 zy 0.255239D+02 0.378225D+01 0.420832D+01 zz 0.479835D+03 0.711043D+02 0.791142D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\07-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7593562324,-1.63898327 65,2.6264288471\F,-3.5616520823,-1.0070498585,1.755023985\F,-6.9549643 721,-0.9038861239,-1.4751134417\O,-0.7699017882,0.2710717604,-1.207610 1241\N,-2.1332245537,1.985799692,0.7613597166\N,1.5549146836,-1.070614 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